1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide

C15H15BrN2O2 — CID 47091441

IUPAC1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide
SMILESC#CCNC(=O)C1CCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O2/c1-2-9-17-14(19)13-4-3-10-18(13)15(20)11-5-7-12(16)8-6-11/h1,5-8,13H,3-4,9-10H2,(H,17,19)
InChIKeyMHPOMCWMRODPMI-UHFFFAOYSA-N
MW335.20 g/mol
LogP1.80
Rot. Bonds3

About 1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide

1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide (PubChem CID 47091441) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide
PubChem CID47091441
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide
SMILESC#CCNC(=O)C1CCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O2/c1-2-9-17-14(19)13-4-3-10-18(13)15(20)11-5-7-12(16)8-6-11/h1,5-8,13H,3-4,9-10H2,(H,17,19)
InChIKeyMHPOMCWMRODPMI-UHFFFAOYSA-N
XLogP1.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide
CID 52831006
3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119250062
4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119170941
1-(4-bromobenzoyl)-N-[(2R)-2-(ethylamino)propyl]pyrrolidine-2-carboxamide
CID 120654985
(2S)-N-prop-2-ynyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 18110042
1-(4-bromobenzoyl)-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]pyrrolidine-2-carboxamide
CID 75456839
methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate
CID 60613077
1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide
CID 86803364
[1-(4-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357643
1-(4-bromobenzoyl)-N-(4-iodophenyl)pyrrolidine-2-carboxamide
CID 60612291
2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid
CID 119172337
N-(1-aminohexan-2-yl)-1-(4-bromobenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119667208

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide (CID 47091441) is 1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide is C#CCNC(=O)C1CCCN1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide?
The InChIKey is MHPOMCWMRODPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-2-9-17-14(19)13-4-3-10-18(13)15(20)11-5-7-12(16)8-6-11/h1,5-8,13H,3-4,9-10H2,(H,17,19).
What are the key properties of 1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide?
1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide has a molecular weight of 335.20 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide is sourced from PubChem (CID 47091441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).