ethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid

C19H26FN3O3 — CID 123300035

IUPACethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid
SMILESCCN(C(=O)O)[C@]1(C(=O)C2CCNCC2)CNC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H26FN3O3/c1-2-23(18(25)26)19(17(24)14-7-9-21-10-8-14)12-22-11-16(19)13-3-5-15(20)6-4-13/h3-6,14,16,21-22H,2,7-12H2,1H3,(H,25,26)/t16-,19+/m0/s1
InChIKeyJJHOPGOINFZIIV-QFBILLFUSA-N
MW363.43 g/mol
LogP1.82
Rot. Bonds5

About ethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid

ethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 123300035) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is ethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nameethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid
PubChem CID123300035
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Nameethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid
SMILESCCN(C(=O)O)[C@]1(C(=O)C2CCNCC2)CNC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H26FN3O3/c1-2-23(18(25)26)19(17(24)14-7-9-21-10-8-14)12-22-11-16(19)13-3-5-15(20)6-4-13/h3-6,14,16,21-22H,2,7-12H2,1H3,(H,25,26)/t16-,19+/m0/s1
InChIKeyJJHOPGOINFZIIV-QFBILLFUSA-N
XLogP1.82
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid 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 ethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of ethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid (CID 123300035) is ethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for ethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for ethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid is CCN(C(=O)O)[C@]1(C(=O)C2CCNCC2)CNC[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is JJHOPGOINFZIIV-QFBILLFUSA-N. The full InChI is InChI=1S/C19H26FN3O3/c1-2-23(18(25)26)19(17(24)14-7-9-21-10-8-14)12-22-11-16(19)13-3-5-15(20)6-4-13/h3-6,14,16,21-22H,2,7-12H2,1H3,(H,25,26)/t16-,19+/m0/s1.
What are the key properties of ethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid?
ethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 363.43 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(3S,4R)-4-(4-fluorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 123300035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).