2-methylpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate

C17H22ClFN2O3 — CID 146336779

IUPAC2-methylpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C17H22ClFN2O3/c1-11(2)10-24-17(23)21-7-3-4-12(9-21)16(22)20-13-5-6-14(18)15(19)8-13/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyYHJQVPMRHZSEER-LBPRGKRZSA-N
MW356.83 g/mol
LogP3.92
Rot. Bonds4

About 2-methylpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate

2-methylpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 146336779) has the molecular formula C17H22ClFN2O3 and a molecular weight of 356.83 g/mol. Its IUPAC name is 2-methylpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID146336779
Molecular FormulaC17H22ClFN2O3
Molecular Weight356.83 g/mol
Exact Mass356.13
IUPAC Name2-methylpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C17H22ClFN2O3/c1-11(2)10-24-17(23)21-7-3-4-12(9-21)16(22)20-13-5-6-14(18)15(19)8-13/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyYHJQVPMRHZSEER-LBPRGKRZSA-N
XLogP3.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methylpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-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 2-methylpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate (CID 146336779) is 2-methylpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate is CC(C)COC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 2-methylpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is YHJQVPMRHZSEER-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22ClFN2O3/c1-11(2)10-24-17(23)21-7-3-4-12(9-21)16(22)20-13-5-6-14(18)15(19)8-13/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,20,22)/t12-/m0/s1.
What are the key properties of 2-methylpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
2-methylpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 356.83 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 146336779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).