[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-benzamidohept-6-enoate

C24H35NO3 — CID 134955368

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-benzamidohept-6-enoate
SMILESC=C[C@@H](CCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C24H35NO3/c1-5-20(25-24(27)19-10-7-6-8-11-19)12-9-13-23(26)28-22-16-18(4)14-15-21(22)17(2)3/h5-8,10-11,17-18,20-22H,1,9,12-16H2,2-4H3,(H,25,27)/t18-,20+,21+,22-/m1/s1
InChIKeyUQNGHOTXAQJUKJ-RYFAJOAYSA-N
MW385.55 g/mol
LogP5.15
Rot. Bonds9

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-benzamidohept-6-enoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-benzamidohept-6-enoate (PubChem CID 134955368) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-benzamidohept-6-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-benzamidohept-6-enoate
PubChem CID134955368
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-benzamidohept-6-enoate
SMILESC=C[C@@H](CCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C24H35NO3/c1-5-20(25-24(27)19-10-7-6-8-11-19)12-9-13-23(26)28-22-16-18(4)14-15-21(22)17(2)3/h5-8,10-11,17-18,20-22H,1,9,12-16H2,2-4H3,(H,25,27)/t18-,20+,21+,22-/m1/s1
InChIKeyUQNGHOTXAQJUKJ-RYFAJOAYSA-N
XLogP5.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-benzamidohept-6-enoate with MolForge

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Related Compounds

trans-methyl (1R,2R)-2-[(R)-benzamido(phenyl)methyl]cyclopropane-1-carboxylate
CID 3247333
Ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate
CID 127040017
Ethyl 3-[(2-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 4310629
trans-methyl (1S,2S)-2-[(S)-benzamido(phenyl)methyl]cyclopropane-1-carboxylate
CID 3247343
Ethyl 3-[(4-methylbenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 5207633
(S)-2-Benzoylamino-4-phenyl-butyric acid ethyl ester
CID 9818195
ethyl 2-[(1S,4S,5S)-4-[[(4-fluorobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
CID 38029828
Ethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate
CID 127042485
(4-Benzamidocyclohexyl) acetate
CID 155552479
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[1-acetamido-2-(fluoromethoxy)ethyl]benzoate
CID 177853420
N-benzoyl-l-phenyl alaninol acetate
CID 13804805
propan-2-yl (2S)-2-benzamido-3-phenylpropanoate
CID 10892308

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-benzamidohept-6-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-benzamidohept-6-enoate (CID 134955368) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-benzamidohept-6-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-benzamidohept-6-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-benzamidohept-6-enoate is C=C[C@@H](CCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)NC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-benzamidohept-6-enoate?
The InChIKey is UQNGHOTXAQJUKJ-RYFAJOAYSA-N. The full InChI is InChI=1S/C24H35NO3/c1-5-20(25-24(27)19-10-7-6-8-11-19)12-9-13-23(26)28-22-16-18(4)14-15-21(22)17(2)3/h5-8,10-11,17-18,20-22H,1,9,12-16H2,2-4H3,(H,25,27)/t18-,20+,21+,22-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-benzamidohept-6-enoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-benzamidohept-6-enoate has a molecular weight of 385.55 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-benzamidohept-6-enoate is sourced from PubChem (CID 134955368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).