(2S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide

C20H19BrN2O5 — CID 97013861

IUPAC(2S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(Br)c2c(c1)OCO2)[C@@H]1CCCN1C(=O)c1ccccc1O
InChIInChI=1S/C20H19BrN2O5/c21-14-8-12(9-17-18(14)28-11-27-17)10-22-19(25)15-5-3-7-23(15)20(26)13-4-1-2-6-16(13)24/h1-2,4,6,8-9,15,24H,3,5,7,10-11H2,(H,22,25)/t15-/m0/s1
InChIKeyPDGAOZAEBFGHQP-HNNXBMFYSA-N
MW447.29 g/mol
LogP2.80
Rot. Bonds4

About (2S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide

(2S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide (PubChem CID 97013861) has the molecular formula C20H19BrN2O5 and a molecular weight of 447.29 g/mol. Its IUPAC name is (2S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide
PubChem CID97013861
Molecular FormulaC20H19BrN2O5
Molecular Weight447.29 g/mol
Exact Mass446.05
IUPAC Name(2S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(Br)c2c(c1)OCO2)[C@@H]1CCCN1C(=O)c1ccccc1O
InChIInChI=1S/C20H19BrN2O5/c21-14-8-12(9-17-18(14)28-11-27-17)10-22-19(25)15-5-3-7-23(15)20(26)13-4-1-2-6-16(13)24/h1-2,4,6,8-9,15,24H,3,5,7,10-11H2,(H,22,25)/t15-/m0/s1
InChIKeyPDGAOZAEBFGHQP-HNNXBMFYSA-N
XLogP2.80
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(cyclobutylmethyl)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 94447730
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxamide
CID 4260306
1-(2-hydroxybenzoyl)-N-[(2-methoxy-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 75415776
(2R)-N-benzyl-1-[(2R)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049715
N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 71891376
N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 136521380
(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468684
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 134813227
1-(2-bromo-5-chlorobenzoyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 78858029
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 24792243
(2S)-1-(2-bromobenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 93318065
(2S)-N-hydroxy-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide
CID 87749033

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide (CID 97013861) is (2S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide is O=C(NCc1cc(Br)c2c(c1)OCO2)[C@@H]1CCCN1C(=O)c1ccccc1O.
What is the InChIKey of (2S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is PDGAOZAEBFGHQP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19BrN2O5/c21-14-8-12(9-17-18(14)28-11-27-17)10-22-19(25)15-5-3-7-23(15)20(26)13-4-1-2-6-16(13)24/h1-2,4,6,8-9,15,24H,3,5,7,10-11H2,(H,22,25)/t15-/m0/s1.
What are the key properties of (2S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide?
(2S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 447.29 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 97013861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).