4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C19H26ClNO4 — CID 22228454

IUPAC4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CN(C(=O)OC(C)(C)C)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C19H26ClNO4/c1-5-19(16(22)23)12-21(17(24)25-18(2,3)4)11-10-15(19)13-6-8-14(20)9-7-13/h6-9,15H,5,10-12H2,1-4H3,(H,22,23)
InChIKeyZFNZEZVHGUVDIR-UHFFFAOYSA-N
MW367.87 g/mol
LogP4.55
Rot. Bonds3

About 4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 22228454) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID22228454
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Name4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CN(C(=O)OC(C)(C)C)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C19H26ClNO4/c1-5-19(16(22)23)12-21(17(24)25-18(2,3)4)11-10-15(19)13-6-8-14(20)9-7-13/h6-9,15H,5,10-12H2,1-4H3,(H,22,23)
InChIKeyZFNZEZVHGUVDIR-UHFFFAOYSA-N
XLogP4.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid
CID 67333470
(3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid
CID 90919805
(3S,4S)-3-(3,4-dichlorophenyl)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 91012008
3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 162691225
tert-butyl 4-[1-(4-chlorophenyl)-1-hydroxypropyl]piperidine-1-carboxylate
CID 70946864
tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]piperidine-1-carboxylate
CID 10570878
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
(3R,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51421903
tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671019
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762112

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 22228454) is 4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CCC1(C(=O)O)CN(C(=O)OC(C)(C)C)CCC1c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is ZFNZEZVHGUVDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO4/c1-5-19(16(22)23)12-21(17(24)25-18(2,3)4)11-10-15(19)13-6-8-14(20)9-7-13/h6-9,15H,5,10-12H2,1-4H3,(H,22,23).
What are the key properties of 4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 367.87 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 22228454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).