benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate

C17H22N2O3 — CID 166410489

IUPACbenzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate
SMILESC=CC(=O)N1CCCC(CNC(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H22N2O3/c1-2-16(20)19-10-6-9-15(12-19)11-18-17(21)22-13-14-7-4-3-5-8-14/h2-5,7-8,15H,1,6,9-13H2,(H,18,21)
InChIKeyXDLBKHHTOFARMP-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.34
Rot. Bonds5

About benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate

benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate (PubChem CID 166410489) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate
PubChem CID166410489
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namebenzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate
SMILESC=CC(=O)N1CCCC(CNC(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H22N2O3/c1-2-16(20)19-10-6-9-15(12-19)11-18-17(21)22-13-14-7-4-3-5-8-14/h2-5,7-8,15H,1,6,9-13H2,(H,18,21)
InChIKeyXDLBKHHTOFARMP-UHFFFAOYSA-N
XLogP2.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247
propan-2-yl 3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 143244812
benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate
CID 66566800
benzyl (3R)-3-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552603
benzyl N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]carbamate
CID 96553888
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
benzyl N-[[(3S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate
CID 96553995
benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate
CID 96553994
2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 96554065
2-[3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 66566865
benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate
CID 71648887

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate?
The IUPAC name of benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate (CID 166410489) is benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate.
What is the SMILES notation for benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate?
The canonical SMILES for benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate is C=CC(=O)N1CCCC(CNC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate?
The InChIKey is XDLBKHHTOFARMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-2-16(20)19-10-6-9-15(12-19)11-18-17(21)22-13-14-7-4-3-5-8-14/h2-5,7-8,15H,1,6,9-13H2,(H,18,21).
What are the key properties of benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate?
benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate has a molecular weight of 302.37 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate is sourced from PubChem (CID 166410489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).