[(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C19H25NO3 — CID 11917216

IUPAC[(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC[C@H](C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1cccc(C)c1
InChIInChI=1S/C19H25NO3/c1-4-14(3)23-19(22)17-11-6-5-10-16(17)18(21)20-15-9-7-8-13(2)12-15/h5-9,12,14,16-17H,4,10-11H2,1-3H3,(H,20,21)/t14-,16-,17+/m0/s1
InChIKeyLZBGPTPSIUIREA-BHYGNILZSA-N
MW315.41 g/mol
LogP3.86
Rot. Bonds5

About [(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

[(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 11917216) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID11917216
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name[(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC[C@H](C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1cccc(C)c1
InChIInChI=1S/C19H25NO3/c1-4-14(3)23-19(22)17-11-6-5-10-16(17)18(21)20-15-9-7-8-13(2)12-15/h5-9,12,14,16-17H,4,10-11H2,1-3H3,(H,20,21)/t14-,16-,17+/m0/s1
InChIKeyLZBGPTPSIUIREA-BHYGNILZSA-N
XLogP3.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

[(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 5499204
4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate
CID 11893379
butan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 25239841
6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745378
4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873838
1-N-(3-methylphenyl)-2-N-(4-propan-2-ylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141020
propan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 727158
1-N,1-N-diethyl-2-N-(3-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109139304
propan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4020977
4-methyl-2-[(3-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390373
3-butan-2-yloxy-N-(3-methylphenyl)benzamide
CID 17149681
2-N-(3-fluorophenyl)-1-N-(3-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141073

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of [(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 11917216) is [(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is CC[C@H](C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1cccc(C)c1.
What is the InChIKey of [(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is LZBGPTPSIUIREA-BHYGNILZSA-N. The full InChI is InChI=1S/C19H25NO3/c1-4-14(3)23-19(22)17-11-6-5-10-16(17)18(21)20-15-9-7-8-13(2)12-15/h5-9,12,14,16-17H,4,10-11H2,1-3H3,(H,20,21)/t14-,16-,17+/m0/s1.
What are the key properties of [(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
[(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11917216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).