(3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C15H18N2O2 — CID 170709592

IUPAC(3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CC[C@H](C(=O)NCc2ccccc2)C1
InChIInChI=1S/C15H18N2O2/c1-2-14(18)17-9-8-13(11-17)15(19)16-10-12-6-4-3-5-7-12/h2-7,13H,1,8-11H2,(H,16,19)/t13-/m0/s1
InChIKeyISJNBLPALJFYOK-ZDUSSCGKSA-N
MW258.32 g/mol
LogP1.34
Rot. Bonds4

About (3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 170709592) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide
PubChem CID170709592
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CC[C@H](C(=O)NCc2ccccc2)C1
InChIInChI=1S/C15H18N2O2/c1-2-14(18)17-9-8-13(11-17)15(19)16-10-12-6-4-3-5-7-12/h2-7,13H,1,8-11H2,(H,16,19)/t13-/m0/s1
InChIKeyISJNBLPALJFYOK-ZDUSSCGKSA-N
XLogP1.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-N-benzylpiperidine-1,3-dicarboxamide
CID 9070998
N-benzyl-1-propanoylpiperidine-3-carboxamide
CID 47255092
N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166416108
(3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 172889923
N-(2-methylpropyl)-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 169079209
1-(3-aminopropanoyl)-N-benzylpiperidine-4-carboxamide;hydrochloride
CID 119273066
N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 166404777
N-benzyl-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)piperidine-4-carboxamide
CID 86888388
N'-[2-(4-chlorophenyl)acetyl]-1-prop-2-enoylpyrrolidine-3-carbohydrazide
CID 166420916
N-benzyl-1-(3-fluoro-4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 154842062
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
N-benzylcyclopentanecarboxamide
CID 835634

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 170709592) is (3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@H](C(=O)NCc2ccccc2)C1.
What is the InChIKey of (3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
The InChIKey is ISJNBLPALJFYOK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-14(18)17-9-8-13(11-17)15(19)16-10-12-6-4-3-5-7-12/h2-7,13H,1,8-11H2,(H,16,19)/t13-/m0/s1.
What are the key properties of (3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide?
(3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 258.32 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 170709592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).