(3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C18H23Cl2NO4 — CID 91343173

IUPAC(3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@](C)(C(=O)O)[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C18H23Cl2NO4/c1-17(2,3)25-16(24)21-8-7-18(4,15(22)23)12(10-21)11-5-6-13(19)14(20)9-11/h5-6,9,12H,7-8,10H2,1-4H3,(H,22,23)/t12-,18+/m1/s1
InChIKeyNISISSCLMYUJIR-XIKOKIGWSA-N
MW388.29 g/mol
LogP4.81
Rot. Bonds2

About (3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

(3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 91343173) has the molecular formula C18H23Cl2NO4 and a molecular weight of 388.29 g/mol. Its IUPAC name is (3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID91343173
Molecular FormulaC18H23Cl2NO4
Molecular Weight388.29 g/mol
Exact Mass387.10
IUPAC Name(3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@](C)(C(=O)O)[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C18H23Cl2NO4/c1-17(2,3)25-16(24)21-8-7-18(4,15(22)23)12(10-21)11-5-6-13(19)14(20)9-11/h5-6,9,12H,7-8,10H2,1-4H3,(H,22,23)/t12-,18+/m1/s1
InChIKeyNISISSCLMYUJIR-XIKOKIGWSA-N
XLogP4.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-3-(3,4-dichlorophenyl)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 91012008
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169
tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate
CID 66976721
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl (1R,6S,7S)-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024668
tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024664
(3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid
CID 90919805
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate
CID 66975748
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-(3-hydroxypenta-1,4-dien-3-yl)-1,4-oxazepane-4-carboxylate
CID 66976741

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 91343173) is (3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@](C)(C(=O)O)[C@@H](c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is NISISSCLMYUJIR-XIKOKIGWSA-N. The full InChI is InChI=1S/C18H23Cl2NO4/c1-17(2,3)25-16(24)21-8-7-18(4,15(22)23)12(10-21)11-5-6-13(19)14(20)9-11/h5-6,9,12H,7-8,10H2,1-4H3,(H,22,23)/t12-,18+/m1/s1.
What are the key properties of (3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
(3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 388.29 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 91343173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).