(2S)-N-(3-bromo-5-methoxyphenyl)pyrrolidine-2-carboxamide

C12H15BrN2O2 — CID 82867240

IUPAC(2S)-N-(3-bromo-5-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1cc(Br)cc(NC(=O)[C@@H]2CCCN2)c1
InChIInChI=1S/C12H15BrN2O2/c1-17-10-6-8(13)5-9(7-10)15-12(16)11-3-2-4-14-11/h5-7,11,14H,2-4H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyLDZGUGMIQKZTHO-NSHDSACASA-N
MW299.17 g/mol
LogP2.15
Rot. Bonds3

About (2S)-N-(3-bromo-5-methoxyphenyl)pyrrolidine-2-carboxamide

(2S)-N-(3-bromo-5-methoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 82867240) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is (2S)-N-(3-bromo-5-methoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-bromo-5-methoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID82867240
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name(2S)-N-(3-bromo-5-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1cc(Br)cc(NC(=O)[C@@H]2CCCN2)c1
InChIInChI=1S/C12H15BrN2O2/c1-17-10-6-8(13)5-9(7-10)15-12(16)11-3-2-4-14-11/h5-7,11,14H,2-4H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyLDZGUGMIQKZTHO-NSHDSACASA-N
XLogP2.15
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(4-bromo-3,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 107574285
(2S)-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 67505940
N-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 65490023
(2R)-N-(3-methoxyphenyl)azepane-2-carboxamide
CID 124509646
(2S)-N-(3-bromophenyl)pyrrolidine-2-carboxamide
CID 22691460
N-(3,5-dichloro-4-methoxyphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119312729
N-(4-methoxyphenyl)piperidine-2-carboxamide;hydrochloride
CID 56832268
(2S)-N-(3,4,5-trimethoxyphenyl)piperidine-2-carboxamide;hydrochloride
CID 119671461
3-[(3-bromo-5-methoxyphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103551077
methyl N-[4-(pyrrolidine-2-carbonylamino)phenyl]carbamate
CID 43712644
N-(3,5-dimethoxyphenyl)thiomorpholine-3-carboxamide
CID 82906449
N-(3-bromophenyl)piperidine-2-carboxamide
CID 18073202

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-bromo-5-methoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-bromo-5-methoxyphenyl)pyrrolidine-2-carboxamide (CID 82867240) is (2S)-N-(3-bromo-5-methoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-bromo-5-methoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-bromo-5-methoxyphenyl)pyrrolidine-2-carboxamide is COc1cc(Br)cc(NC(=O)[C@@H]2CCCN2)c1.
What is the InChIKey of (2S)-N-(3-bromo-5-methoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is LDZGUGMIQKZTHO-NSHDSACASA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-17-10-6-8(13)5-9(7-10)15-12(16)11-3-2-4-14-11/h5-7,11,14H,2-4H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-N-(3-bromo-5-methoxyphenyl)pyrrolidine-2-carboxamide?
(2S)-N-(3-bromo-5-methoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 299.17 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-bromo-5-methoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 82867240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).