benzyl N-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]phenyl]carbamate

C25H29FN2O2 — CID 54591450

IUPACbenzyl N-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]phenyl]carbamate
SMILESC[C@H]1CCCN1C1CC=C(c2ccc(NC(=O)OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C25H29FN2O2/c1-18-6-5-15-28(18)22-12-9-20(10-13-22)21-11-14-24(23(26)16-21)27-25(29)30-17-19-7-3-2-4-8-19/h2-4,7-9,11,14,16,18,22H,5-6,10,12-13,15,17H2,1H3,(H,27,29)/t18-,22?/m0/s1
InChIKeyPGEBLGFMKXZZNY-HXBUSHRASA-N
MW408.52 g/mol
LogP5.99
Rot. Bonds5

About benzyl N-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]phenyl]carbamate

benzyl N-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]phenyl]carbamate (PubChem CID 54591450) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is benzyl N-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]phenyl]carbamate
PubChem CID54591450
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Namebenzyl N-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]phenyl]carbamate
SMILESC[C@H]1CCCN1C1CC=C(c2ccc(NC(=O)OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C25H29FN2O2/c1-18-6-5-15-28(18)22-12-9-20(10-13-22)21-11-14-24(23(26)16-21)27-25(29)30-17-19-7-3-2-4-8-19/h2-4,7-9,11,14,16,18,22H,5-6,10,12-13,15,17H2,1H3,(H,27,29)/t18-,22?/m0/s1
InChIKeyPGEBLGFMKXZZNY-HXBUSHRASA-N
XLogP5.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl N-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]phenyl]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 benzyl N-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]phenyl]carbamate?
The IUPAC name of benzyl N-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]phenyl]carbamate (CID 54591450) is benzyl N-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]phenyl]carbamate is C[C@H]1CCCN1C1CC=C(c2ccc(NC(=O)OCc3ccccc3)c(F)c2)CC1.
What is the InChIKey of benzyl N-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]phenyl]carbamate?
The InChIKey is PGEBLGFMKXZZNY-HXBUSHRASA-N. The full InChI is InChI=1S/C25H29FN2O2/c1-18-6-5-15-28(18)22-12-9-20(10-13-22)21-11-14-24(23(26)16-21)27-25(29)30-17-19-7-3-2-4-8-19/h2-4,7-9,11,14,16,18,22H,5-6,10,12-13,15,17H2,1H3,(H,27,29)/t18-,22?/m0/s1.
What are the key properties of benzyl N-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]phenyl]carbamate?
benzyl N-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]phenyl]carbamate has a molecular weight of 408.52 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]phenyl]carbamate is sourced from PubChem (CID 54591450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).