benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate

C24H30FN3O2 — CID 20785559

IUPACbenzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate
SMILESCC(c1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)c(F)c1)N1CCCC1
InChIInChI=1S/C24H30FN3O2/c1-19(26-11-5-6-12-26)21-9-10-23(22(25)17-21)27-13-15-28(16-14-27)24(29)30-18-20-7-3-2-4-8-20/h2-4,7-10,17,19H,5-6,11-16,18H2,1H3
InChIKeyDQGXDVJLDYOUOI-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.44
Rot. Bonds5

About benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate

benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate (PubChem CID 20785559) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate
PubChem CID20785559
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Namebenzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate
SMILESCC(c1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)c(F)c1)N1CCCC1
InChIInChI=1S/C24H30FN3O2/c1-19(26-11-5-6-12-26)21-9-10-23(22(25)17-21)27-13-15-28(16-14-27)24(29)30-18-20-7-3-2-4-8-20/h2-4,7-10,17,19H,5-6,11-16,18H2,1H3
InChIKeyDQGXDVJLDYOUOI-UHFFFAOYSA-N
XLogP4.44
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-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

Related Compounds

benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
ethyl 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 107877088
ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate
CID 107877221
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate
CID 70653086
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate
CID 70652624
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
(5R)-3-[3-fluoro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 90829570
benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 110352237

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate (CID 20785559) is benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate is CC(c1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)c(F)c1)N1CCCC1.
What is the InChIKey of benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is DQGXDVJLDYOUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-19(26-11-5-6-12-26)21-9-10-23(22(25)17-21)27-13-15-28(16-14-27)24(29)30-18-20-7-3-2-4-8-20/h2-4,7-10,17,19H,5-6,11-16,18H2,1H3.
What are the key properties of benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate?
benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 20785559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).