[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate

C19H25NO3 — CID 99005028

IUPAC[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccccc1)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C19H25NO3/c1-14-8-6-7-11-17(14)20-19(22)15(2)23-18(21)13-12-16-9-4-3-5-10-16/h3-5,9-10,12-15,17H,6-8,11H2,1-2H3,(H,20,22)/b13-12+/t14-,15-,17+/m0/s1
InChIKeyLGPUFMUNOIMBHS-BSWGFACKSA-N
MW315.41 g/mol
LogP3.33
Rot. Bonds5

About [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 99005028) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID99005028
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccccc1)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C19H25NO3/c1-14-8-6-7-11-17(14)20-19(22)15(2)23-18(21)13-12-16-9-4-3-5-10-16/h3-5,9-10,12-15,17H,6-8,11H2,1-2H3,(H,20,22)/b13-12+/t14-,15-,17+/m0/s1
InChIKeyLGPUFMUNOIMBHS-BSWGFACKSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868015
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603896
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 51730191
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021340
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996792
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022320
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 129419379
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605272
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705127
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 98789704
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726631
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 11917662

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate (CID 99005028) is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate is C[C@H](OC(=O)/C=C/c1ccccc1)C(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is LGPUFMUNOIMBHS-BSWGFACKSA-N. The full InChI is InChI=1S/C19H25NO3/c1-14-8-6-7-11-17(14)20-19(22)15(2)23-18(21)13-12-16-9-4-3-5-10-16/h3-5,9-10,12-15,17H,6-8,11H2,1-2H3,(H,20,22)/b13-12+/t14-,15-,17+/m0/s1.
What are the key properties of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 315.41 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 99005028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).