benzyl N-[(E,4S)-6-methyl-1-oxo-1-piperidin-1-ylhept-2-en-4-yl]carbamate

C21H30N2O3 — CID 71598512

IUPACbenzyl N-[(E,4S)-6-methyl-1-oxo-1-piperidin-1-ylhept-2-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/C(=O)N1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H30N2O3/c1-17(2)15-19(11-12-20(24)23-13-7-4-8-14-23)22-21(25)26-16-18-9-5-3-6-10-18/h3,5-6,9-12,17,19H,4,7-8,13-16H2,1-2H3,(H,22,25)/b12-11+/t19-/m1/s1
InChIKeyWGJWGNKCVHJEAE-TZZQJPOUSA-N
MW358.48 g/mol
LogP3.90
Rot. Bonds7

About benzyl N-[(E,4S)-6-methyl-1-oxo-1-piperidin-1-ylhept-2-en-4-yl]carbamate

benzyl N-[(E,4S)-6-methyl-1-oxo-1-piperidin-1-ylhept-2-en-4-yl]carbamate (PubChem CID 71598512) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is benzyl N-[(E,4S)-6-methyl-1-oxo-1-piperidin-1-ylhept-2-en-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E,4S)-6-methyl-1-oxo-1-piperidin-1-ylhept-2-en-4-yl]carbamate
PubChem CID71598512
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Namebenzyl N-[(E,4S)-6-methyl-1-oxo-1-piperidin-1-ylhept-2-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/C(=O)N1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H30N2O3/c1-17(2)15-19(11-12-20(24)23-13-7-4-8-14-23)22-21(25)26-16-18-9-5-3-6-10-18/h3,5-6,9-12,17,19H,4,7-8,13-16H2,1-2H3,(H,22,25)/b12-11+/t19-/m1/s1
InChIKeyWGJWGNKCVHJEAE-TZZQJPOUSA-N
XLogP3.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,4S)-6-methyl-1-oxo-1-piperidin-1-ylhept-2-en-4-yl]carbamate?
The IUPAC name of benzyl N-[(E,4S)-6-methyl-1-oxo-1-piperidin-1-ylhept-2-en-4-yl]carbamate (CID 71598512) is benzyl N-[(E,4S)-6-methyl-1-oxo-1-piperidin-1-ylhept-2-en-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(E,4S)-6-methyl-1-oxo-1-piperidin-1-ylhept-2-en-4-yl]carbamate?
The canonical SMILES for benzyl N-[(E,4S)-6-methyl-1-oxo-1-piperidin-1-ylhept-2-en-4-yl]carbamate is CC(C)C[C@@H](/C=C/C(=O)N1CCCCC1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(E,4S)-6-methyl-1-oxo-1-piperidin-1-ylhept-2-en-4-yl]carbamate?
The InChIKey is WGJWGNKCVHJEAE-TZZQJPOUSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-17(2)15-19(11-12-20(24)23-13-7-4-8-14-23)22-21(25)26-16-18-9-5-3-6-10-18/h3,5-6,9-12,17,19H,4,7-8,13-16H2,1-2H3,(H,22,25)/b12-11+/t19-/m1/s1.
What are the key properties of benzyl N-[(E,4S)-6-methyl-1-oxo-1-piperidin-1-ylhept-2-en-4-yl]carbamate?
benzyl N-[(E,4S)-6-methyl-1-oxo-1-piperidin-1-ylhept-2-en-4-yl]carbamate has a molecular weight of 358.48 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E,4S)-6-methyl-1-oxo-1-piperidin-1-ylhept-2-en-4-yl]carbamate is sourced from PubChem (CID 71598512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).