(3S)-3-(imidazole-1-carbonyloxy)pyrrolidine-1-carboxylic acid

C9H11N3O4 — CID 70886432

IUPAC(3S)-3-(imidazole-1-carbonyloxy)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](OC(=O)n2ccnc2)C1
InChIInChI=1S/C9H11N3O4/c13-8(14)11-3-1-7(5-11)16-9(15)12-4-2-10-6-12/h2,4,6-7H,1,3,5H2,(H,13,14)/t7-/m0/s1
InChIKeyVOBAGRVWPYAUEW-ZETCQYMHSA-N
MW225.20 g/mol
LogP0.62
Rot. Bonds1

About (3S)-3-(imidazole-1-carbonyloxy)pyrrolidine-1-carboxylic acid

(3S)-3-(imidazole-1-carbonyloxy)pyrrolidine-1-carboxylic acid (PubChem CID 70886432) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is (3S)-3-(imidazole-1-carbonyloxy)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(imidazole-1-carbonyloxy)pyrrolidine-1-carboxylic acid
PubChem CID70886432
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name(3S)-3-(imidazole-1-carbonyloxy)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](OC(=O)n2ccnc2)C1
InChIInChI=1S/C9H11N3O4/c13-8(14)11-3-1-7(5-11)16-9(15)12-4-2-10-6-12/h2,4,6-7H,1,3,5H2,(H,13,14)/t7-/m0/s1
InChIKeyVOBAGRVWPYAUEW-ZETCQYMHSA-N
XLogP0.62
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(imidazole-1-carbonyloxy)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(imidazole-1-carbonyloxy)pyrrolidine-1-carboxylic acid (CID 70886432) is (3S)-3-(imidazole-1-carbonyloxy)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(imidazole-1-carbonyloxy)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(imidazole-1-carbonyloxy)pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](OC(=O)n2ccnc2)C1.
What is the InChIKey of (3S)-3-(imidazole-1-carbonyloxy)pyrrolidine-1-carboxylic acid?
The InChIKey is VOBAGRVWPYAUEW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11N3O4/c13-8(14)11-3-1-7(5-11)16-9(15)12-4-2-10-6-12/h2,4,6-7H,1,3,5H2,(H,13,14)/t7-/m0/s1.
What are the key properties of (3S)-3-(imidazole-1-carbonyloxy)pyrrolidine-1-carboxylic acid?
(3S)-3-(imidazole-1-carbonyloxy)pyrrolidine-1-carboxylic acid has a molecular weight of 225.20 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(imidazole-1-carbonyloxy)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70886432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).