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

C16H20ClFN2O3 — CID 146336772

IUPACpropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
SMILESCCCOC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H20ClFN2O3/c1-2-8-23-16(22)20-7-3-4-11(10-20)15(21)19-12-5-6-13(17)14(18)9-12/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyISYBHYRZXZXCAC-NSHDSACASA-N
MW342.80 g/mol
LogP3.68
Rot. Bonds4

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

propyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 146336772) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is propyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID146336772
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Namepropyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
SMILESCCCOC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H20ClFN2O3/c1-2-8-23-16(22)20-7-3-4-11(10-20)15(21)19-12-5-6-13(17)14(18)9-12/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyISYBHYRZXZXCAC-NSHDSACASA-N
XLogP3.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 139267757
methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 139267756
(3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
CID 139267758
(3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide
CID 139267759
(3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
CID 139267761
N-(3-chlorophenyl)-3-(3,5-dimethylpiperidin-1-yl)propanamide
CID 581073
Ethyl 1-(3-((3-chlorophenyl)amino)-3-oxopropyl)piperidine-4-carboxylate
CID 740068
Ethyl 1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 740109
(3S,5R)-5-amino-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
CID 145994829
(3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 168268180
1-[2-(2-Chloro-phenylcarbamoyl)-ethyl]-piperidine-4-carboxylic acid ethyl ester
CID 2901311
1-(3-chloro-4-fluorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 3236188

Frequently Asked Questions

What is the IUPAC name of propyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of propyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate (CID 146336772) is propyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for propyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for propyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate is CCCOC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of propyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is ISYBHYRZXZXCAC-NSHDSACASA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-2-8-23-16(22)20-7-3-4-11(10-20)15(21)19-12-5-6-13(17)14(18)9-12/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,21)/t11-/m0/s1.
What are the key properties of propyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
propyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 342.80 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 146336772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).