butyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

C20H27N3O4 — CID 175850660

IUPACbutyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)C[C@H]1CC#N
InChIInChI=1S/C20H27N3O4/c1-2-3-13-26-20(25)23-12-10-17(14-18(23)9-11-21)22-19(24)27-15-16-7-5-4-6-8-16/h4-8,17-18H,2-3,9-10,12-15H2,1H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyAEYNNPKGUOYUSS-ZWKOTPCHSA-N
MW373.45 g/mol
LogP3.60
Rot. Bonds7

About butyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

butyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (PubChem CID 175850660) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is butyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
PubChem CID175850660
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Namebutyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)C[C@H]1CC#N
InChIInChI=1S/C20H27N3O4/c1-2-3-13-26-20(25)23-12-10-17(14-18(23)9-11-21)22-19(24)27-15-16-7-5-4-6-8-16/h4-8,17-18H,2-3,9-10,12-15H2,1H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyAEYNNPKGUOYUSS-ZWKOTPCHSA-N
XLogP3.60
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-2-yl]acetic acid
CID 161203403
benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate
CID 112545113
butyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175726804
benzyl N-(5-butyl-1-carbamoylpiperidin-3-yl)carbamate
CID 112545003
butyl (2R)-2-phenylmethoxypyrrolidine-1-carboxylate
CID 150470163
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl 4-cyano-2-methylpiperidine-1-carboxylate
CID 22248395
benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408
2-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]acetic acid
CID 66566868

Frequently Asked Questions

What is the IUPAC name of butyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The IUPAC name of butyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (CID 175850660) is butyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for butyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The canonical SMILES for butyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is CCCCOC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)C[C@H]1CC#N.
What is the InChIKey of butyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The InChIKey is AEYNNPKGUOYUSS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-2-3-13-26-20(25)23-12-10-17(14-18(23)9-11-21)22-19(24)27-15-16-7-5-4-6-8-16/h4-8,17-18H,2-3,9-10,12-15H2,1H3,(H,22,24)/t17-,18+/m0/s1.
What are the key properties of butyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
butyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 175850660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).