N-[(3S,5R)-5-acetamidopiperidin-3-yl]acetamide;acetyl acetate;benzyl (3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl (3S,5R)-3,5-diacetamidopiperidine-1-carboxylate;benzyl (3R,5S)-3,5-diaminopiperidine-1-carboxylate

C66H100N12O17 — CID 160760167

IUPACN-[(3S,5R)-5-acetamidopiperidin-3-yl]acetamide;acetyl acetate;benzyl (3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl (3S,5R)-3,5-diacetamidopiperidine-1-carboxylate;benzyl (3R,5S)-3,5-diaminopiperidine-1-carboxylate
SMILESCC(=O)N[C@@H]1CNC[C@H](NC(C)=O)C1.CC(=O)N[C@@H]1C[C@H](NC(C)=O)CN(C(=O)OCc2ccccc2)C1.CC(=O)OC(C)=O.CC(C)(C)OC(=O)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(C(=O)OCc2ccccc2)C1.N[C@@H]1C[C@H](N)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H35N3O6.C17H23N3O4.C13H19N3O2.C9H17N3O2.C4H6O3/c1-22(2,3)31-19(27)24-17-12-18(25-20(28)32-23(4,5)6)14-26(13-17)21(29)30-15-16-10-8-7-9-11-16;1-12(21)18-15-8-16(19-13(2)22)10-20(9-15)17(23)24-11-14-6-4-3-5-7-14;14-11-6-12(15)8-16(7-11)13(17)18-9-10-4-2-1-3-5-10;1-6(13)11-8-3-9(5-10-4-8)12-7(2)14;1-3(5)7-4(2)6/h7-11,17-18H,12-15H2,1-6H3,(H,24,27)(H,25,28);3-7,15-16H,8-11H2,1-2H3,(H,18,21)(H,19,22);1-5,11-12H,6-9,14-15H2;8-10H,3-5H2,1-2H3,(H,11,13)(H,12,14);1-2H3/t17-,18+;15-,16+;11-,12+;8-,9+;
InChIKeyRXYLXFRRDIMMFX-MDZOUEGISA-N
MW1333.59 g/mol
LogP4.62
Rot. Bonds12

About N-[(3S,5R)-5-acetamidopiperidin-3-yl]acetamide;acetyl acetate;benzyl (3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl (3S,5R)-3,5-diacetamidopiperidine-1-carboxylate;benzyl (3R,5S)-3,5-diaminopiperidine-1-carboxylate

N-[(3S,5R)-5-acetamidopiperidin-3-yl]acetamide;acetyl acetate;benzyl (3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl (3S,5R)-3,5-diacetamidopiperidine-1-carboxylate;benzyl (3R,5S)-3,5-diaminopiperidine-1-carboxylate (PubChem CID 160760167) has the molecular formula C66H100N12O17 and a molecular weight of 1333.59 g/mol. Its IUPAC name is N-[(3S,5R)-5-acetamidopiperidin-3-yl]acetamide;acetyl acetate;benzyl (3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl (3S,5R)-3,5-diacetamidopiperidine-1-carboxylate;benzyl (3R,5S)-3,5-diaminopiperidine-1-carboxylate.

Molecular Properties

Compound NameN-[(3S,5R)-5-acetamidopiperidin-3-yl]acetamide;acetyl acetate;benzyl (3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl (3S,5R)-3,5-diacetamidopiperidine-1-carboxylate;benzyl (3R,5S)-3,5-diaminopiperidine-1-carboxylate
PubChem CID160760167
Molecular FormulaC66H100N12O17
Molecular Weight1333.59 g/mol
Exact Mass1332.73
IUPAC NameN-[(3S,5R)-5-acetamidopiperidin-3-yl]acetamide;acetyl acetate;benzyl (3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl (3S,5R)-3,5-diacetamidopiperidine-1-carboxylate;benzyl (3R,5S)-3,5-diaminopiperidine-1-carboxylate
SMILESCC(=O)N[C@@H]1CNC[C@H](NC(C)=O)C1.CC(=O)N[C@@H]1C[C@H](NC(C)=O)CN(C(=O)OCc2ccccc2)C1.CC(=O)OC(C)=O.CC(C)(C)OC(=O)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(C(=O)OCc2ccccc2)C1.N[C@@H]1C[C@H](N)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H35N3O6.C17H23N3O4.C13H19N3O2.C9H17N3O2.C4H6O3/c1-22(2,3)31-19(27)24-17-12-18(25-20(28)32-23(4,5)6)14-26(13-17)21(29)30-15-16-10-8-7-9-11-16;1-12(21)18-15-8-16(19-13(2)22)10-20(9-15)17(23)24-11-14-6-4-3-5-7-14;14-11-6-12(15)8-16(7-11)13(17)18-9-10-4-2-1-3-5-10;1-6(13)11-8-3-9(5-10-4-8)12-7(2)14;1-3(5)7-4(2)6/h7-11,17-18H,12-15H2,1-6H3,(H,24,27)(H,25,28);3-7,15-16H,8-11H2,1-2H3,(H,18,21)(H,19,22);1-5,11-12H,6-9,14-15H2;8-10H,3-5H2,1-2H3,(H,11,13)(H,12,14);1-2H3/t17-,18+;15-,16+;11-,12+;8-,9+;
InChIKeyRXYLXFRRDIMMFX-MDZOUEGISA-N
XLogP4.62
TPSA389.12 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001333.59
LogP ≤ 54.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[(3S,5R)-5-acetamidopiperidin-3-yl]acetamide;acetyl acetate;benzyl (3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl (3S,5R)-3,5-diacetamidopiperidine-1-carboxylate;benzyl (3R,5S)-3,5-diaminopiperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 76773278
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl (3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilyloxypiperidine-1-carboxylate
CID 162347089
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate
CID 170765411
benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 174724044
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 142751835
tert-butyl N-[(3S,5S)-5-benzylpiperidin-3-yl]carbamate
CID 46829957
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-5-acetamidopiperidin-3-yl]acetamide;acetyl acetate;benzyl (3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl (3S,5R)-3,5-diacetamidopiperidine-1-carboxylate;benzyl (3R,5S)-3,5-diaminopiperidine-1-carboxylate?
The IUPAC name of N-[(3S,5R)-5-acetamidopiperidin-3-yl]acetamide;acetyl acetate;benzyl (3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl (3S,5R)-3,5-diacetamidopiperidine-1-carboxylate;benzyl (3R,5S)-3,5-diaminopiperidine-1-carboxylate (CID 160760167) is N-[(3S,5R)-5-acetamidopiperidin-3-yl]acetamide;acetyl acetate;benzyl (3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl (3S,5R)-3,5-diacetamidopiperidine-1-carboxylate;benzyl (3R,5S)-3,5-diaminopiperidine-1-carboxylate.
What is the SMILES notation for N-[(3S,5R)-5-acetamidopiperidin-3-yl]acetamide;acetyl acetate;benzyl (3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl (3S,5R)-3,5-diacetamidopiperidine-1-carboxylate;benzyl (3R,5S)-3,5-diaminopiperidine-1-carboxylate?
The canonical SMILES for N-[(3S,5R)-5-acetamidopiperidin-3-yl]acetamide;acetyl acetate;benzyl (3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl (3S,5R)-3,5-diacetamidopiperidine-1-carboxylate;benzyl (3R,5S)-3,5-diaminopiperidine-1-carboxylate is CC(=O)N[C@@H]1CNC[C@H](NC(C)=O)C1.CC(=O)N[C@@H]1C[C@H](NC(C)=O)CN(C(=O)OCc2ccccc2)C1.CC(=O)OC(C)=O.CC(C)(C)OC(=O)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(C(=O)OCc2ccccc2)C1.N[C@@H]1C[C@H](N)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of N-[(3S,5R)-5-acetamidopiperidin-3-yl]acetamide;acetyl acetate;benzyl (3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl (3S,5R)-3,5-diacetamidopiperidine-1-carboxylate;benzyl (3R,5S)-3,5-diaminopiperidine-1-carboxylate?
The InChIKey is RXYLXFRRDIMMFX-MDZOUEGISA-N. The full InChI is InChI=1S/C23H35N3O6.C17H23N3O4.C13H19N3O2.C9H17N3O2.C4H6O3/c1-22(2,3)31-19(27)24-17-12-18(25-20(28)32-23(4,5)6)14-26(13-17)21(29)30-15-16-10-8-7-9-11-16;1-12(21)18-15-8-16(19-13(2)22)10-20(9-15)17(23)24-11-14-6-4-3-5-7-14;14-11-6-12(15)8-16(7-11)13(17)18-9-10-4-2-1-3-5-10;1-6(13)11-8-3-9(5-10-4-8)12-7(2)14;1-3(5)7-4(2)6/h7-11,17-18H,12-15H2,1-6H3,(H,24,27)(H,25,28);3-7,15-16H,8-11H2,1-2H3,(H,18,21)(H,19,22);1-5,11-12H,6-9,14-15H2;8-10H,3-5H2,1-2H3,(H,11,13)(H,12,14);1-2H3/t17-,18+;15-,16+;11-,12+;8-,9+;.
What are the key properties of N-[(3S,5R)-5-acetamidopiperidin-3-yl]acetamide;acetyl acetate;benzyl (3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl (3S,5R)-3,5-diacetamidopiperidine-1-carboxylate;benzyl (3R,5S)-3,5-diaminopiperidine-1-carboxylate?
N-[(3S,5R)-5-acetamidopiperidin-3-yl]acetamide;acetyl acetate;benzyl (3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl (3S,5R)-3,5-diacetamidopiperidine-1-carboxylate;benzyl (3R,5S)-3,5-diaminopiperidine-1-carboxylate has a molecular weight of 1333.59 g/mol, XLogP of 4.62, 12 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-5-acetamidopiperidin-3-yl]acetamide;acetyl acetate;benzyl (3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl (3S,5R)-3,5-diacetamidopiperidine-1-carboxylate;benzyl (3R,5S)-3,5-diaminopiperidine-1-carboxylate is sourced from PubChem (CID 160760167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).