[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C20H25NO5 — CID 8705127

IUPAC[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C20H25NO5/c1-13-5-3-4-6-16(13)21-20(23)14(2)26-19(22)10-8-15-7-9-17-18(11-15)25-12-24-17/h7-11,13-14,16H,3-6,12H2,1-2H3,(H,21,23)/b10-8+/t13-,14+,16-/m0/s1
InChIKeyHNTQZTWYKMYGSG-CGTCNDIFSA-N
MW359.42 g/mol
LogP3.06
Rot. Bonds5

About [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 8705127) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID8705127
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C20H25NO5/c1-13-5-3-4-6-16(13)21-20(23)14(2)26-19(22)10-8-15-7-9-17-18(11-15)25-12-24-17/h7-11,13-14,16H,3-6,12H2,1-2H3,(H,21,23)/b10-8+/t13-,14+,16-/m0/s1
InChIKeyHNTQZTWYKMYGSG-CGTCNDIFSA-N
XLogP3.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705093
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623320
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623322
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012581
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868015
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 99005028
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 51730191
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603896
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021340
[(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-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996792
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 18269287

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 8705127) is [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)N[C@H]1CCCC[C@@H]1C.
What is the InChIKey of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is HNTQZTWYKMYGSG-CGTCNDIFSA-N. The full InChI is InChI=1S/C20H25NO5/c1-13-5-3-4-6-16(13)21-20(23)14(2)26-19(22)10-8-15-7-9-17-18(11-15)25-12-24-17/h7-11,13-14,16H,3-6,12H2,1-2H3,(H,21,23)/b10-8+/t13-,14+,16-/m0/s1.
What are the key properties of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 359.42 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 8705127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).