(4-chloro-3-prop-2-ynoxyphenyl) pyrrolidine-1-carboxylate

C14H14ClNO3 — CID 13281644

IUPAC(4-chloro-3-prop-2-ynoxyphenyl) pyrrolidine-1-carboxylate
SMILESC#CCOc1cc(OC(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C14H14ClNO3/c1-2-9-18-13-10-11(5-6-12(13)15)19-14(17)16-7-3-4-8-16/h1,5-6,10H,3-4,7-9H2
InChIKeyNTDLOWAPBORYBS-UHFFFAOYSA-N
MW279.72 g/mol
LogP2.95
Rot. Bonds3

About (4-chloro-3-prop-2-ynoxyphenyl) pyrrolidine-1-carboxylate

(4-chloro-3-prop-2-ynoxyphenyl) pyrrolidine-1-carboxylate (PubChem CID 13281644) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is (4-chloro-3-prop-2-ynoxyphenyl) pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-chloro-3-prop-2-ynoxyphenyl) pyrrolidine-1-carboxylate
PubChem CID13281644
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name(4-chloro-3-prop-2-ynoxyphenyl) pyrrolidine-1-carboxylate
SMILESC#CCOc1cc(OC(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C14H14ClNO3/c1-2-9-18-13-10-11(5-6-12(13)15)19-14(17)16-7-3-4-8-16/h1,5-6,10H,3-4,7-9H2
InChIKeyNTDLOWAPBORYBS-UHFFFAOYSA-N
XLogP2.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4-chloro-3-prop-2-ynoxyphenyl) pyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-prop-2-ynoxyphenyl) pyrrolidine-1-carboxylate?
The IUPAC name of (4-chloro-3-prop-2-ynoxyphenyl) pyrrolidine-1-carboxylate (CID 13281644) is (4-chloro-3-prop-2-ynoxyphenyl) pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-chloro-3-prop-2-ynoxyphenyl) pyrrolidine-1-carboxylate?
The canonical SMILES for (4-chloro-3-prop-2-ynoxyphenyl) pyrrolidine-1-carboxylate is C#CCOc1cc(OC(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of (4-chloro-3-prop-2-ynoxyphenyl) pyrrolidine-1-carboxylate?
The InChIKey is NTDLOWAPBORYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-2-9-18-13-10-11(5-6-12(13)15)19-14(17)16-7-3-4-8-16/h1,5-6,10H,3-4,7-9H2.
What are the key properties of (4-chloro-3-prop-2-ynoxyphenyl) pyrrolidine-1-carboxylate?
(4-chloro-3-prop-2-ynoxyphenyl) pyrrolidine-1-carboxylate has a molecular weight of 279.72 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-prop-2-ynoxyphenyl) pyrrolidine-1-carboxylate is sourced from PubChem (CID 13281644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).