(3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid

C19H27Cl2NO4 — CID 163313997

IUPAC(3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(Cc2cc(Cl)c(OC(C)C)c(Cl)c2)CC[C@@H]1O
InChIInChI=1S/C19H27Cl2NO4/c1-4-6-19(18(24)25)11-22(7-5-16(19)23)10-13-8-14(20)17(15(21)9-13)26-12(2)3/h8-9,12,16,23H,4-7,10-11H2,1-3H3,(H,24,25)/t16-,19+/m0/s1
InChIKeyLZPCUCAUQNKHKT-QFBILLFUSA-N
MW404.33 g/mol
LogP4.22
Rot. Bonds7

About (3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid

(3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid (PubChem CID 163313997) has the molecular formula C19H27Cl2NO4 and a molecular weight of 404.33 g/mol. Its IUPAC name is (3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
PubChem CID163313997
Molecular FormulaC19H27Cl2NO4
Molecular Weight404.33 g/mol
Exact Mass403.13
IUPAC Name(3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(Cc2cc(Cl)c(OC(C)C)c(Cl)c2)CC[C@@H]1O
InChIInChI=1S/C19H27Cl2NO4/c1-4-6-19(18(24)25)11-22(7-5-16(19)23)10-13-8-14(20)17(15(21)9-13)26-12(2)3/h8-9,12,16,23H,4-7,10-11H2,1-3H3,(H,24,25)/t16-,19+/m0/s1
InChIKeyLZPCUCAUQNKHKT-QFBILLFUSA-N
XLogP4.22
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid (CID 163313997) is (3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(Cc2cc(Cl)c(OC(C)C)c(Cl)c2)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The InChIKey is LZPCUCAUQNKHKT-QFBILLFUSA-N. The full InChI is InChI=1S/C19H27Cl2NO4/c1-4-6-19(18(24)25)11-22(7-5-16(19)23)10-13-8-14(20)17(15(21)9-13)26-12(2)3/h8-9,12,16,23H,4-7,10-11H2,1-3H3,(H,24,25)/t16-,19+/m0/s1.
What are the key properties of (3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
(3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid has a molecular weight of 404.33 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 163313997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).