[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate

C20H26ClNO5 — CID 7683950

IUPAC[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
SMILESCCOc1c(Cl)cc(/C=C/C(=O)O[C@H](C)C(=O)NC2CCCC2)cc1OC
InChIInChI=1S/C20H26ClNO5/c1-4-26-19-16(21)11-14(12-17(19)25-3)9-10-18(23)27-13(2)20(24)22-15-7-5-6-8-15/h9-13,15H,4-8H2,1-3H3,(H,22,24)/b10-9+/t13-/m1/s1
InChIKeyHKPNNDMKRRYMQF-WTNCMQEWSA-N
MW395.88 g/mol
LogP3.75
Rot. Bonds8

About [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate (PubChem CID 7683950) has the molecular formula C20H26ClNO5 and a molecular weight of 395.88 g/mol. Its IUPAC name is [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
PubChem CID7683950
Molecular FormulaC20H26ClNO5
Molecular Weight395.88 g/mol
Exact Mass395.15
IUPAC Name[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
SMILESCCOc1c(Cl)cc(/C=C/C(=O)O[C@H](C)C(=O)NC2CCCC2)cc1OC
InChIInChI=1S/C20H26ClNO5/c1-4-26-19-16(21)11-14(12-17(19)25-3)9-10-18(23)27-13(2)20(24)22-15-7-5-6-8-15/h9-13,15H,4-8H2,1-3H3,(H,22,24)/b10-9+/t13-/m1/s1
InChIKeyHKPNNDMKRRYMQF-WTNCMQEWSA-N
XLogP3.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 53.75
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-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 11913254
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 8576195
[(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-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 9487305
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790973
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8971996
[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 42974248
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665694
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605272
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253561
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-cyclopentylprop-2-enamide
CID 9213962

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate (CID 7683950) is [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate is CCOc1c(Cl)cc(/C=C/C(=O)O[C@H](C)C(=O)NC2CCCC2)cc1OC.
What is the InChIKey of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The InChIKey is HKPNNDMKRRYMQF-WTNCMQEWSA-N. The full InChI is InChI=1S/C20H26ClNO5/c1-4-26-19-16(21)11-14(12-17(19)25-3)9-10-18(23)27-13(2)20(24)22-15-7-5-6-8-15/h9-13,15H,4-8H2,1-3H3,(H,22,24)/b10-9+/t13-/m1/s1.
What are the key properties of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate has a molecular weight of 395.88 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7683950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).