2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid

C13H15BrN2O3 — CID 114880101

IUPAC2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid
SMILESNC(=O)c1c(Br)cccc1N1CCCC1CC(=O)O
InChIInChI=1S/C13H15BrN2O3/c14-9-4-1-5-10(12(9)13(15)19)16-6-2-3-8(16)7-11(17)18/h1,4-5,8H,2-3,6-7H2,(H2,15,19)(H,17,18)
InChIKeyXISJDNIEPKOSMO-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.99
Rot. Bonds4

About 2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid

2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid (PubChem CID 114880101) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid
PubChem CID114880101
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid
SMILESNC(=O)c1c(Br)cccc1N1CCCC1CC(=O)O
InChIInChI=1S/C13H15BrN2O3/c14-9-4-1-5-10(12(9)13(15)19)16-6-2-3-8(16)7-11(17)18/h1,4-5,8H,2-3,6-7H2,(H2,15,19)(H,17,18)
InChIKeyXISJDNIEPKOSMO-UHFFFAOYSA-N
XLogP1.99
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid
CID 114888006
2-[1-(3-bromo-2-carbamoylphenyl)azetidin-3-yl]acetic acid
CID 114880202
2-[1-(3-carbamoyl-2,6-dimethyl-4-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 81050331
2-[2-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzamide
CID 113284612
2-[1-(3-bromo-2-carbamoylphenyl)piperidin-4-yl]oxyacetic acid
CID 114880178
2-[1-(4-carbamoyl-2-chlorophenyl)pyrrolidin-2-yl]acetic acid
CID 63092740
2-bromo-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 114883248
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid
CID 114888082
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid
CID 114888297
2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372262
2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 114881895
2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 114883654

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid (CID 114880101) is 2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid is NC(=O)c1c(Br)cccc1N1CCCC1CC(=O)O.
What is the InChIKey of 2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is XISJDNIEPKOSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-9-4-1-5-10(12(9)13(15)19)16-6-2-3-8(16)7-11(17)18/h1,4-5,8H,2-3,6-7H2,(H2,15,19)(H,17,18).
What are the key properties of 2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid?
2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 327.18 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 114880101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).