ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate

C15H17ClFNO3 — CID 103876654

IUPACethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H17ClFNO3/c1-2-21-15(20)11-4-3-7-18(9-11)14(19)10-5-6-12(16)13(17)8-10/h5-6,8,11H,2-4,7,9H2,1H3/t11-/m0/s1
InChIKeyMHOCOBNAKCRDLR-NSHDSACASA-N
MW313.76 g/mol
LogP2.89
Rot. Bonds3

About ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate

ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate (PubChem CID 103876654) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
PubChem CID103876654
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Nameethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H17ClFNO3/c1-2-21-15(20)11-4-3-7-18(9-11)14(19)10-5-6-12(16)13(17)8-10/h5-6,8,11H,2-4,7,9H2,1H3/t11-/m0/s1
InChIKeyMHOCOBNAKCRDLR-NSHDSACASA-N
XLogP2.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 42524067
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CID 46942756
ethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate
CID 46418772
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate
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CID 26710230
ethyl 1-(4-amino-3-hydroxybenzoyl)piperidine-3-carboxylate
CID 107074308
ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate
CID 52510977
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate (CID 103876654) is ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate?
The InChIKey is MHOCOBNAKCRDLR-NSHDSACASA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-2-21-15(20)11-4-3-7-18(9-11)14(19)10-5-6-12(16)13(17)8-10/h5-6,8,11H,2-4,7,9H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate?
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate has a molecular weight of 313.76 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 103876654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).