[(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

C27H41NO6 — CID 122584195

IUPAC[(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCC[C@H](C)OC(=O)[C@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C1CCCCC1
InChIInChI=1S/C27H41NO6/c1-6-18(2)34-27(30)21-14-10-11-15-28(21)26(29)24(19-12-8-7-9-13-19)20-16-22(31-3)25(33-5)23(17-20)32-4/h16-19,21,24H,6-15H2,1-5H3/t18-,21+,24-/m0/s1
InChIKeyBVENYEMJCRKWPG-VNZMSGEBSA-N
MW475.63 g/mol
LogP5.10
Rot. Bonds9

About [(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

[(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (PubChem CID 122584195) has the molecular formula C27H41NO6 and a molecular weight of 475.63 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
PubChem CID122584195
Molecular FormulaC27H41NO6
Molecular Weight475.63 g/mol
Exact Mass475.29
IUPAC Name[(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCC[C@H](C)OC(=O)[C@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C1CCCCC1
InChIInChI=1S/C27H41NO6/c1-6-18(2)34-27(30)21-14-10-11-15-28(21)26(29)24(19-12-8-7-9-13-19)20-16-22(31-3)25(33-5)23(17-20)32-4/h16-19,21,24H,6-15H2,1-5H3/t18-,21+,24-/m0/s1
InChIKeyBVENYEMJCRKWPG-VNZMSGEBSA-N
XLogP5.10
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123967722
1-hydroxypropan-2-yl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxylate
CID 122595236
tert-butyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123462936
(2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146216579
cyclopent-3-en-1-yl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxylate
CID 122595231
N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146233294
(2R)-2-[[1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]amino]pentanediamide
CID 144808923
(2S)-N-(1-carbamoylcyclobutyl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146216586
(2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid
CID 163204279
(2S)-N-[(2R)-1-amino-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxamide
CID 122595196
(2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one
CID 170673567
N-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 123736347

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The IUPAC name of [(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (CID 122584195) is [(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.
What is the SMILES notation for [(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The canonical SMILES for [(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is CC[C@H](C)OC(=O)[C@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C1CCCCC1.
What is the InChIKey of [(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The InChIKey is BVENYEMJCRKWPG-VNZMSGEBSA-N. The full InChI is InChI=1S/C27H41NO6/c1-6-18(2)34-27(30)21-14-10-11-15-28(21)26(29)24(19-12-8-7-9-13-19)20-16-22(31-3)25(33-5)23(17-20)32-4/h16-19,21,24H,6-15H2,1-5H3/t18-,21+,24-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
[(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate has a molecular weight of 475.63 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 122584195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).