(3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid

C19H26ClNO5 — CID 119113443

IUPAC(3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC[C@H](C(=O)O)C2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C19H26ClNO5/c1-12(2)6-8-26-17-15(20)9-14(10-16(17)25-3)18(22)21-7-4-5-13(11-21)19(23)24/h9-10,12-13H,4-8,11H2,1-3H3,(H,23,24)/t13-/m0/s1
InChIKeyAOMGVEBHFLLEHP-ZDUSSCGKSA-N
MW383.87 g/mol
LogP3.71
Rot. Bonds7

About (3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid

(3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid (PubChem CID 119113443) has the molecular formula C19H26ClNO5 and a molecular weight of 383.87 g/mol. Its IUPAC name is (3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid
PubChem CID119113443
Molecular FormulaC19H26ClNO5
Molecular Weight383.87 g/mol
Exact Mass383.15
IUPAC Name(3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC[C@H](C(=O)O)C2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C19H26ClNO5/c1-12(2)6-8-26-17-15(20)9-14(10-16(17)25-3)18(22)21-7-4-5-13(11-21)19(23)24/h9-10,12-13H,4-8,11H2,1-3H3,(H,23,24)/t13-/m0/s1
InChIKeyAOMGVEBHFLLEHP-ZDUSSCGKSA-N
XLogP3.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

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Related Compounds

(2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid
CID 129468827
(3S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113678
1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777676
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 167837907
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759581
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
CID 112759339
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 120659326
ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate
CID 30880442
1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119353645
1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63030947
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 60588791
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 60591480

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid (CID 119113443) is (3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid is COc1cc(C(=O)N2CCC[C@H](C(=O)O)C2)cc(Cl)c1OCCC(C)C.
What is the InChIKey of (3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is AOMGVEBHFLLEHP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26ClNO5/c1-12(2)6-8-26-17-15(20)9-14(10-16(17)25-3)18(22)21-7-4-5-13(11-21)19(23)24/h9-10,12-13H,4-8,11H2,1-3H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid?
(3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 383.87 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119113443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).