[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate

C19H27NO3 — CID 101139746

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C19H27NO3/c1-13(2)16-10-9-14(3)11-17(16)23-18(21)12-20-19(22)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3,(H,20,22)/t14-,16+,17-/m0/s1
InChIKeySZNPMMZNHXRIIA-UAGQMJEPSA-N
MW317.43 g/mol
LogP3.42
Rot. Bonds5

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate (PubChem CID 101139746) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
PubChem CID101139746
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C19H27NO3/c1-13(2)16-10-9-14(3)11-17(16)23-18(21)12-20-19(22)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3,(H,20,22)/t14-,16+,17-/m0/s1
InChIKeySZNPMMZNHXRIIA-UAGQMJEPSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 7800440
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate
CID 70259462
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
(5-methyl-2-propan-2-ylcyclohexyl) 2-(cyclopropanecarbonylamino)acetate
CID 56801030
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
CID 149190489
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate
CID 101139748
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate
CID 61308508
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]-triphenylphosphanium bromide
CID 18558600

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate (CID 101139746) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CNC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate?
The InChIKey is SZNPMMZNHXRIIA-UAGQMJEPSA-N. The full InChI is InChI=1S/C19H27NO3/c1-13(2)16-10-9-14(3)11-17(16)23-18(21)12-20-19(22)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3,(H,20,22)/t14-,16+,17-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate has a molecular weight of 317.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate is sourced from PubChem (CID 101139746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).