(2-pyrrolidin-1-ylbenzoyl)oxy formate

C12H13NO4 — CID 174847587

IUPAC(2-pyrrolidin-1-ylbenzoyl)oxy formate
SMILESO=COOC(=O)c1ccccc1N1CCCC1
InChIInChI=1S/C12H13NO4/c14-9-16-17-12(15)10-5-1-2-6-11(10)13-7-3-4-8-13/h1-2,5-6,9H,3-4,7-8H2
InChIKeyKHNIZXYFCXCPRL-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.53
Rot. Bonds4

About (2-pyrrolidin-1-ylbenzoyl)oxy formate

(2-pyrrolidin-1-ylbenzoyl)oxy formate (PubChem CID 174847587) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2-pyrrolidin-1-ylbenzoyl)oxy formate.

Molecular Properties

Compound Name(2-pyrrolidin-1-ylbenzoyl)oxy formate
PubChem CID174847587
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2-pyrrolidin-1-ylbenzoyl)oxy formate
SMILESO=COOC(=O)c1ccccc1N1CCCC1
InChIInChI=1S/C12H13NO4/c14-9-16-17-12(15)10-5-1-2-6-11(10)13-7-3-4-8-13/h1-2,5-6,9H,3-4,7-8H2
InChIKeyKHNIZXYFCXCPRL-UHFFFAOYSA-N
XLogP1.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2-pyrrolidin-1-ylbenzoyl)oxy formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(azetidin-1-yl)benzoate
CID 131095388
2-pyrrolidin-1-ylbenzoyl chloride
CID 140507858
benzyl 2-pyrrolidin-1-ylbenzoate
CID 168514928
dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate
CID 12955040
1-(2-carboxyphenyl)piperidine-4-carboxylic acid
CID 82537864
N-phenyl-2-pyrrolidin-1-ylbenzamide
CID 168515905
1-(2-carboxyphenyl)piperidine-3-carboxylic acid
CID 82537818
(2-pyrrolidin-1-ylphenyl)-thiomorpholin-4-ylmethanone
CID 168513754
1-(2-piperidin-1-ylphenyl)butan-1-one
CID 10489705
2,3-dihydroindol-1-yl-(2-pyrrolidin-1-ylphenyl)methanone
CID 168513032
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041

Frequently Asked Questions

What is the IUPAC name of (2-pyrrolidin-1-ylbenzoyl)oxy formate?
The IUPAC name of (2-pyrrolidin-1-ylbenzoyl)oxy formate (CID 174847587) is (2-pyrrolidin-1-ylbenzoyl)oxy formate.
What is the SMILES notation for (2-pyrrolidin-1-ylbenzoyl)oxy formate?
The canonical SMILES for (2-pyrrolidin-1-ylbenzoyl)oxy formate is O=COOC(=O)c1ccccc1N1CCCC1.
What is the InChIKey of (2-pyrrolidin-1-ylbenzoyl)oxy formate?
The InChIKey is KHNIZXYFCXCPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-9-16-17-12(15)10-5-1-2-6-11(10)13-7-3-4-8-13/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of (2-pyrrolidin-1-ylbenzoyl)oxy formate?
(2-pyrrolidin-1-ylbenzoyl)oxy formate has a molecular weight of 235.24 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyrrolidin-1-ylbenzoyl)oxy formate is sourced from PubChem (CID 174847587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).