[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-ethoxyphenyl)-4-fluorophenyl]carbamate

C21H25FN2O3 — CID 121425538

IUPAC[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-ethoxyphenyl)-4-fluorophenyl]carbamate
SMILESCCOc1cccc(-c2cc(F)ccc2NC(=O)OC[C@@H]2CCCN2C)c1
InChIInChI=1S/C21H25FN2O3/c1-3-26-18-8-4-6-15(12-18)19-13-16(22)9-10-20(19)23-21(25)27-14-17-7-5-11-24(17)2/h4,6,8-10,12-13,17H,3,5,7,11,14H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyBHUNDAARQNVBCW-KRWDZBQOSA-N
MW372.44 g/mol
LogP4.53
Rot. Bonds6

About [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-ethoxyphenyl)-4-fluorophenyl]carbamate

[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-ethoxyphenyl)-4-fluorophenyl]carbamate (PubChem CID 121425538) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-ethoxyphenyl)-4-fluorophenyl]carbamate.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-ethoxyphenyl)-4-fluorophenyl]carbamate
PubChem CID121425538
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-ethoxyphenyl)-4-fluorophenyl]carbamate
SMILESCCOc1cccc(-c2cc(F)ccc2NC(=O)OC[C@@H]2CCCN2C)c1
InChIInChI=1S/C21H25FN2O3/c1-3-26-18-8-4-6-15(12-18)19-13-16(22)9-10-20(19)23-21(25)27-14-17-7-5-11-24(17)2/h4,6,8-10,12-13,17H,3,5,7,11,14H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyBHUNDAARQNVBCW-KRWDZBQOSA-N
XLogP4.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-ethoxyphenyl)-4-fluorophenyl]carbamate 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 [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-ethoxyphenyl)-4-fluorophenyl]carbamate?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-ethoxyphenyl)-4-fluorophenyl]carbamate (CID 121425538) is [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-ethoxyphenyl)-4-fluorophenyl]carbamate.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-ethoxyphenyl)-4-fluorophenyl]carbamate?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-ethoxyphenyl)-4-fluorophenyl]carbamate is CCOc1cccc(-c2cc(F)ccc2NC(=O)OC[C@@H]2CCCN2C)c1.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-ethoxyphenyl)-4-fluorophenyl]carbamate?
The InChIKey is BHUNDAARQNVBCW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-3-26-18-8-4-6-15(12-18)19-13-16(22)9-10-20(19)23-21(25)27-14-17-7-5-11-24(17)2/h4,6,8-10,12-13,17H,3,5,7,11,14H2,1-2H3,(H,23,25)/t17-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-ethoxyphenyl)-4-fluorophenyl]carbamate?
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-ethoxyphenyl)-4-fluorophenyl]carbamate has a molecular weight of 372.44 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-ethoxyphenyl)-4-fluorophenyl]carbamate is sourced from PubChem (CID 121425538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).