(2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid

C19H26ClNO5 — CID 122114903

IUPAC(2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc(Cl)c1OCC(C)C
InChIInChI=1S/C19H26ClNO5/c1-11(2)10-26-17-15(20)8-13(9-16(17)25-4)18(22)21-7-5-6-14(12(21)3)19(23)24/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,23,24)/t12-,14-/m0/s1
InChIKeyVZYOAWZGGUOGBU-JSGCOSHPSA-N
MW383.87 g/mol
LogP3.71
Rot. Bonds6

About (2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122114903) has the molecular formula C19H26ClNO5 and a molecular weight of 383.87 g/mol. Its IUPAC name is (2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122114903
Molecular FormulaC19H26ClNO5
Molecular Weight383.87 g/mol
Exact Mass383.15
IUPAC Name(2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc(Cl)c1OCC(C)C
InChIInChI=1S/C19H26ClNO5/c1-11(2)10-26-17-15(20)8-13(9-16(17)25-4)18(22)21-7-5-6-14(12(21)3)19(23)24/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,23,24)/t12-,14-/m0/s1
InChIKeyVZYOAWZGGUOGBU-JSGCOSHPSA-N
XLogP3.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.87
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperidine-2-carboxamide
CID 112758761
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
CID 112759339
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 55584592
[4-(1-aminoethyl)piperidin-1-yl]-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 119518016
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401216
6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174768
(2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
CID 125148834
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543951
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26758161
(2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116519
(3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113443
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777637

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid (CID 122114903) is (2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid is COc1cc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc(Cl)c1OCC(C)C.
What is the InChIKey of (2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is VZYOAWZGGUOGBU-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H26ClNO5/c1-11(2)10-26-17-15(20)8-13(9-16(17)25-4)18(22)21-7-5-6-14(12(21)3)19(23)24/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,23,24)/t12-,14-/m0/s1.
What are the key properties of (2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 383.87 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122114903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).