[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate

C19H26N2O4 — CID 7949887

IUPAC[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)cc1
InChIInChI=1S/C19H26N2O4/c1-12-6-4-5-7-17(12)21-18(23)13(2)25-19(24)15-8-10-16(11-9-15)20-14(3)22/h8-13,17H,4-7H2,1-3H3,(H,20,22)(H,21,23)/t12-,13-,17-/m1/s1
InChIKeyZRXFSYXWYOSWFG-PBFPGSCMSA-N
MW346.43 g/mol
LogP2.89
Rot. Bonds5

About [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate (PubChem CID 7949887) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
PubChem CID7949887
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)cc1
InChIInChI=1S/C19H26N2O4/c1-12-6-4-5-7-17(12)21-18(23)13(2)25-19(24)15-8-10-16(11-9-15)20-14(3)22/h8-13,17H,4-7H2,1-3H3,(H,20,22)(H,21,23)/t12-,13-,17-/m1/s1
InChIKeyZRXFSYXWYOSWFG-PBFPGSCMSA-N
XLogP2.89
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate with MolForge

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Related Compounds

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483187
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 42972403
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834887
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838447
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8986027
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753083
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 46826467
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915177
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664594

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate?
The IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate (CID 7949887) is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate.
What is the SMILES notation for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate?
The canonical SMILES for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)cc1.
What is the InChIKey of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate?
The InChIKey is ZRXFSYXWYOSWFG-PBFPGSCMSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-12-6-4-5-7-17(12)21-18(23)13(2)25-19(24)15-8-10-16(11-9-15)20-14(3)22/h8-13,17H,4-7H2,1-3H3,(H,20,22)(H,21,23)/t12-,13-,17-/m1/s1.
What are the key properties of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate?
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate has a molecular weight of 346.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate is sourced from PubChem (CID 7949887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).