2-[3-[acetyl(methoxy)amino]piperidin-1-yl]acetamide;tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate;formonitrile

C32H49N7O7 — CID 156834427

IUPAC2-[3-[acetyl(methoxy)amino]piperidin-1-yl]acetamide;tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate;formonitrile
SMILESC#N.CC(=O)N(OCc1ccccc1)C1CC[C@@H](C#N)N(CC(=O)OC(C)(C)C)C1.CON(C(C)=O)C1CCCN(CC(N)=O)C1
InChIInChI=1S/C21H29N3O4.C10H19N3O3.CHN/c1-16(25)24(27-15-17-8-6-5-7-9-17)19-11-10-18(12-22)23(13-19)14-20(26)28-21(2,3)4;1-8(14)13(16-2)9-4-3-5-12(6-9)7-10(11)15;1-2/h5-9,18-19H,10-11,13-15H2,1-4H3;9H,3-7H2,1-2H3,(H2,11,15);1H/t18-,19?;;/m0../s1
InChIKeyJIEPTVWTPGSIKL-XMWICJOTSA-N
MW643.79 g/mol
LogP2.15
Rot. Bonds10

About 2-[3-[acetyl(methoxy)amino]piperidin-1-yl]acetamide;tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate;formonitrile

2-[3-[acetyl(methoxy)amino]piperidin-1-yl]acetamide;tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate;formonitrile (PubChem CID 156834427) has the molecular formula C32H49N7O7 and a molecular weight of 643.79 g/mol. Its IUPAC name is 2-[3-[acetyl(methoxy)amino]piperidin-1-yl]acetamide;tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate;formonitrile.

Molecular Properties

Compound Name2-[3-[acetyl(methoxy)amino]piperidin-1-yl]acetamide;tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate;formonitrile
PubChem CID156834427
Molecular FormulaC32H49N7O7
Molecular Weight643.79 g/mol
Exact Mass643.37
IUPAC Name2-[3-[acetyl(methoxy)amino]piperidin-1-yl]acetamide;tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate;formonitrile
SMILESC#N.CC(=O)N(OCc1ccccc1)C1CC[C@@H](C#N)N(CC(=O)OC(C)(C)C)C1.CON(C(C)=O)C1CCCN(CC(N)=O)C1
InChIInChI=1S/C21H29N3O4.C10H19N3O3.CHN/c1-16(25)24(27-15-17-8-6-5-7-9-17)19-11-10-18(12-22)23(13-19)14-20(26)28-21(2,3)4;1-8(14)13(16-2)9-4-3-5-12(6-9)7-10(11)15;1-2/h5-9,18-19H,10-11,13-15H2,1-4H3;9H,3-7H2,1-2H3,(H2,11,15);1H/t18-,19?;;/m0../s1
InChIKeyJIEPTVWTPGSIKL-XMWICJOTSA-N
XLogP2.15
TPSA182.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate
CID 156834429
benzyl 2-[5-[acetyl(methoxy)amino]-2-(methylideneamino)piperidin-1-yl]acetate
CID 156834565
benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 59607548
benzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-carboxylate
CID 11245726
tert-butyl N-(1-benzylpiperidin-3-yl)-N-tert-butylcarbamate
CID 140627422
2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidin-1-yl]acetic acid
CID 66566879
2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
CID 66566908
tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 121293773
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate
CID 86700670
benzyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86222796
tert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 101271377

Frequently Asked Questions

What is the IUPAC name of 2-[3-[acetyl(methoxy)amino]piperidin-1-yl]acetamide;tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate;formonitrile?
The IUPAC name of 2-[3-[acetyl(methoxy)amino]piperidin-1-yl]acetamide;tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate;formonitrile (CID 156834427) is 2-[3-[acetyl(methoxy)amino]piperidin-1-yl]acetamide;tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate;formonitrile.
What is the SMILES notation for 2-[3-[acetyl(methoxy)amino]piperidin-1-yl]acetamide;tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate;formonitrile?
The canonical SMILES for 2-[3-[acetyl(methoxy)amino]piperidin-1-yl]acetamide;tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate;formonitrile is C#N.CC(=O)N(OCc1ccccc1)C1CC[C@@H](C#N)N(CC(=O)OC(C)(C)C)C1.CON(C(C)=O)C1CCCN(CC(N)=O)C1.
What is the InChIKey of 2-[3-[acetyl(methoxy)amino]piperidin-1-yl]acetamide;tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate;formonitrile?
The InChIKey is JIEPTVWTPGSIKL-XMWICJOTSA-N. The full InChI is InChI=1S/C21H29N3O4.C10H19N3O3.CHN/c1-16(25)24(27-15-17-8-6-5-7-9-17)19-11-10-18(12-22)23(13-19)14-20(26)28-21(2,3)4;1-8(14)13(16-2)9-4-3-5-12(6-9)7-10(11)15;1-2/h5-9,18-19H,10-11,13-15H2,1-4H3;9H,3-7H2,1-2H3,(H2,11,15);1H/t18-,19?;;/m0../s1.
What are the key properties of 2-[3-[acetyl(methoxy)amino]piperidin-1-yl]acetamide;tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate;formonitrile?
2-[3-[acetyl(methoxy)amino]piperidin-1-yl]acetamide;tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate;formonitrile has a molecular weight of 643.79 g/mol, XLogP of 2.15, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[acetyl(methoxy)amino]piperidin-1-yl]acetamide;tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate;formonitrile is sourced from PubChem (CID 156834427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).