benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

C31H44N4O6 — CID 159336340

IUPACbenzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)OCc2ccccc2)C1.O=C(N[C@@H]1CCCNC1)OCc1ccccc1
InChIInChI=1S/C18H26N2O4.C13H18N2O2/c1-18(2,3)24-17(22)20-11-7-10-15(12-20)19-16(21)23-13-14-8-5-4-6-9-14;16-13(15-12-7-4-8-14-9-12)17-10-11-5-2-1-3-6-11/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,21);1-3,5-6,12,14H,4,7-10H2,(H,15,16)/t15-;12-/m11/s1
InChIKeyLFOXFYVDMYZAOT-BFHPKYLASA-N
MW568.72 g/mol
LogP4.98
Rot. Bonds6

About benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (PubChem CID 159336340) has the molecular formula C31H44N4O6 and a molecular weight of 568.72 g/mol. Its IUPAC name is benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
PubChem CID159336340
Molecular FormulaC31H44N4O6
Molecular Weight568.72 g/mol
Exact Mass568.33
IUPAC Namebenzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)OCc2ccccc2)C1.O=C(N[C@@H]1CCCNC1)OCc1ccccc1
InChIInChI=1S/C18H26N2O4.C13H18N2O2/c1-18(2,3)24-17(22)20-11-7-10-15(12-20)19-16(21)23-13-14-8-5-4-6-9-14;16-13(15-12-7-4-8-14-9-12)17-10-11-5-2-1-3-6-11/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,21);1-3,5-6,12,14H,4,7-10H2,(H,15,16)/t15-;12-/m11/s1
InChIKeyLFOXFYVDMYZAOT-BFHPKYLASA-N
XLogP4.98
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 177098320
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate
CID 118033815
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
tert-butyl 3-(piperidin-3-ylamino)piperidine-1-carboxylate
CID 107241492
benzyl N-[1-(2-aminopropanoyl)piperidin-3-yl]carbamate
CID 77144045

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The IUPAC name of benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (CID 159336340) is benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The canonical SMILES for benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)OCc2ccccc2)C1.O=C(N[C@@H]1CCCNC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The InChIKey is LFOXFYVDMYZAOT-BFHPKYLASA-N. The full InChI is InChI=1S/C18H26N2O4.C13H18N2O2/c1-18(2,3)24-17(22)20-11-7-10-15(12-20)19-16(21)23-13-14-8-5-4-6-9-14;16-13(15-12-7-4-8-14-9-12)17-10-11-5-2-1-3-6-11/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,21);1-3,5-6,12,14H,4,7-10H2,(H,15,16)/t15-;12-/m11/s1.
What are the key properties of benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 568.72 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 159336340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).