(3R)-3-(1H-pyrrole-2-carbonyloxy)butanoic acid

C9H11NO4 — CID 170988245

IUPAC(3R)-3-(1H-pyrrole-2-carbonyloxy)butanoic acid
SMILESC[C@H](CC(=O)O)OC(=O)c1ccc[nH]1
InChIInChI=1S/C9H11NO4/c1-6(5-8(11)12)14-9(13)7-3-2-4-10-7/h2-4,6,10H,5H2,1H3,(H,11,12)/t6-/m1/s1
InChIKeyOENOKPVPCXTKEN-ZCFIWIBFSA-N
MW197.19 g/mol
LogP1.03
Rot. Bonds4

About (3R)-3-(1H-pyrrole-2-carbonyloxy)butanoic acid

(3R)-3-(1H-pyrrole-2-carbonyloxy)butanoic acid (PubChem CID 170988245) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (3R)-3-(1H-pyrrole-2-carbonyloxy)butanoic acid.

Molecular Properties

Compound Name(3R)-3-(1H-pyrrole-2-carbonyloxy)butanoic acid
PubChem CID170988245
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(3R)-3-(1H-pyrrole-2-carbonyloxy)butanoic acid
SMILESC[C@H](CC(=O)O)OC(=O)c1ccc[nH]1
InChIInChI=1S/C9H11NO4/c1-6(5-8(11)12)14-9(13)7-3-2-4-10-7/h2-4,6,10H,5H2,1H3,(H,11,12)/t6-/m1/s1
InChIKeyOENOKPVPCXTKEN-ZCFIWIBFSA-N
XLogP1.03
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Pyrrole-2-Carboxylic Acid
CID 12473
Pyrrole-2-Carboxylate
CID 3330246
3-methyl-1H-pyrrole-2-carboxylic acid
CID 7140352
Ethyl 1H-pyrrole-2-carboxylate
CID 255670
Methyl 4-chloro-1H-pyrrole-2-carboxylate
CID 11829727
Methyl pyrrole-2-carboxylate
CID 136930
Ethyl 3-methyl-1H-pyrrole-2-carboxylate
CID 5324582
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate
CID 301354
Brachystemidine A
CID 10892118
Damipipecolin
CID 16742594
methyl 4-fluoro-1H-pyrrole-2-carboxylate
CID 45089983
4-methyl-1H-pyrrole-2-carboxylic acid
CID 14643173

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1H-pyrrole-2-carbonyloxy)butanoic acid?
The IUPAC name of (3R)-3-(1H-pyrrole-2-carbonyloxy)butanoic acid (CID 170988245) is (3R)-3-(1H-pyrrole-2-carbonyloxy)butanoic acid.
What is the SMILES notation for (3R)-3-(1H-pyrrole-2-carbonyloxy)butanoic acid?
The canonical SMILES for (3R)-3-(1H-pyrrole-2-carbonyloxy)butanoic acid is C[C@H](CC(=O)O)OC(=O)c1ccc[nH]1.
What is the InChIKey of (3R)-3-(1H-pyrrole-2-carbonyloxy)butanoic acid?
The InChIKey is OENOKPVPCXTKEN-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H11NO4/c1-6(5-8(11)12)14-9(13)7-3-2-4-10-7/h2-4,6,10H,5H2,1H3,(H,11,12)/t6-/m1/s1.
What are the key properties of (3R)-3-(1H-pyrrole-2-carbonyloxy)butanoic acid?
(3R)-3-(1H-pyrrole-2-carbonyloxy)butanoic acid has a molecular weight of 197.19 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1H-pyrrole-2-carbonyloxy)butanoic acid is sourced from PubChem (CID 170988245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).