[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C21H29NO5 — CID 8665694

IUPAC[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)NC2CCCCCC2)cc(OC)c1
InChIInChI=1S/C21H29NO5/c1-15(21(24)22-17-8-6-4-5-7-9-17)27-20(23)11-10-16-12-18(25-2)14-19(13-16)26-3/h10-15,17H,4-9H2,1-3H3,(H,22,24)/b11-10+/t15-/m1/s1
InChIKeyOOEYSXMQORFRMW-AUECHBEKSA-N
MW375.47 g/mol
LogP3.49
Rot. Bonds7

About [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8665694) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8665694
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)NC2CCCCCC2)cc(OC)c1
InChIInChI=1S/C21H29NO5/c1-15(21(24)22-17-8-6-4-5-7-9-17)27-20(23)11-10-16-12-18(25-2)14-19(13-16)26-3/h10-15,17H,4-9H2,1-3H3,(H,22,24)/b11-10+/t15-/m1/s1
InChIKeyOOEYSXMQORFRMW-AUECHBEKSA-N
XLogP3.49
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.49
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

[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675279
[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 42974248
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656243
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654009
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654012
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683950
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021314
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794046
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8971937
[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42974225
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355520
cyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 52540229

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8665694) is [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@H](C)C(=O)NC2CCCCCC2)cc(OC)c1.
What is the InChIKey of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is OOEYSXMQORFRMW-AUECHBEKSA-N. The full InChI is InChI=1S/C21H29NO5/c1-15(21(24)22-17-8-6-4-5-7-9-17)27-20(23)11-10-16-12-18(25-2)14-19(13-16)26-3/h10-15,17H,4-9H2,1-3H3,(H,22,24)/b11-10+/t15-/m1/s1.
What are the key properties of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 375.47 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8665694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).