6-chloro-5-(1H-pyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

C13H11ClN2O3 — CID 20528190

IUPAC6-chloro-5-(1H-pyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESO=C(c1ccc[nH]1)c1c(Cl)cc2n1CCC2C(=O)O
InChIInChI=1S/C13H11ClN2O3/c14-8-6-10-7(13(18)19)3-5-16(10)11(8)12(17)9-2-1-4-15-9/h1-2,4,6-7,15H,3,5H2,(H,18,19)
InChIKeyOTNMBTINKKOBRW-UHFFFAOYSA-N
MW278.69 g/mol
LogP2.27
Rot. Bonds3

About 6-chloro-5-(1H-pyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

6-chloro-5-(1H-pyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (PubChem CID 20528190) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.69 g/mol. Its IUPAC name is 6-chloro-5-(1H-pyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-(1H-pyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
PubChem CID20528190
Molecular FormulaC13H11ClN2O3
Molecular Weight278.69 g/mol
Exact Mass278.05
IUPAC Name6-chloro-5-(1H-pyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESO=C(c1ccc[nH]1)c1c(Cl)cc2n1CCC2C(=O)O
InChIInChI=1S/C13H11ClN2O3/c14-8-6-10-7(13(18)19)3-5-16(10)11(8)12(17)9-2-1-4-15-9/h1-2,4,6-7,15H,3,5H2,(H,18,19)
InChIKeyOTNMBTINKKOBRW-UHFFFAOYSA-N
XLogP2.27
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;copper
CID 70488217
methyl 6-chloro-5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 20528140
5-hydroxy-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylic acid
CID 105470701
(115N)1H-pyrrole-2-carboxylic acid
CID 58083588
2-methyl-1-(1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 79364121
4-(1H-pyrrole-2-carbonyl)benzoic acid
CID 86245125
(1S)-6-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 10131273
2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263251
(3-chloro-4-fluorophenyl)-(1H-pyrrol-2-yl)methanone
CID 82874621
(4-amino-3-chlorophenyl)-(1H-pyrrol-2-yl)methanone
CID 82786984
6-methyl-5-(1-methyl-5-propoxypyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 70410413
5-(3-fluorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 13487035

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(1H-pyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 6-chloro-5-(1H-pyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (CID 20528190) is 6-chloro-5-(1H-pyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 6-chloro-5-(1H-pyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 6-chloro-5-(1H-pyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is O=C(c1ccc[nH]1)c1c(Cl)cc2n1CCC2C(=O)O.
What is the InChIKey of 6-chloro-5-(1H-pyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The InChIKey is OTNMBTINKKOBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c14-8-6-10-7(13(18)19)3-5-16(10)11(8)12(17)9-2-1-4-15-9/h1-2,4,6-7,15H,3,5H2,(H,18,19).
What are the key properties of 6-chloro-5-(1H-pyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
6-chloro-5-(1H-pyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid has a molecular weight of 278.69 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(1H-pyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 20528190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).