[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C19H21F3N2O4 — CID 8935540

IUPAC[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C19H21F3N2O4/c1-12(17(26)24-18(27)23-15-4-2-3-5-15)28-16(25)11-8-13-6-9-14(10-7-13)19(20,21)22/h6-12,15H,2-5H2,1H3,(H2,23,24,26,27)/b11-8+/t12-/m0/s1
InChIKeyPRLPIUXUVFFIPS-OBIHZWKSSA-N
MW398.38 g/mol
LogP3.42
Rot. Bonds5

About [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 8935540) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID8935540
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C19H21F3N2O4/c1-12(17(26)24-18(27)23-15-4-2-3-5-15)28-16(25)11-8-13-6-9-14(10-7-13)19(20,21)22/h6-12,15H,2-5H2,1H3,(H2,23,24,26,27)/b11-8+/t12-/m0/s1
InChIKeyPRLPIUXUVFFIPS-OBIHZWKSSA-N
XLogP3.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355520
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740508
methyl 4-[(E)-3-[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637701
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880824
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935228
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 18278824
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253561
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 46658393
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 55424053
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 45353287
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8938117
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7506538

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 8935540) is [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)NC(=O)NC1CCCC1.
What is the InChIKey of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is PRLPIUXUVFFIPS-OBIHZWKSSA-N. The full InChI is InChI=1S/C19H21F3N2O4/c1-12(17(26)24-18(27)23-15-4-2-3-5-15)28-16(25)11-8-13-6-9-14(10-7-13)19(20,21)22/h6-12,15H,2-5H2,1H3,(H2,23,24,26,27)/b11-8+/t12-/m0/s1.
What are the key properties of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 398.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 8935540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).