[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

C18H21ClFNO3 — CID 7880713

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFNO3/c1-12-4-2-3-5-16(12)21-17(22)11-24-18(23)9-7-13-6-8-15(20)14(19)10-13/h6-10,12,16H,2-5,11H2,1H3,(H,21,22)/b9-7+/t12-,16+/m1/s1
InChIKeyBFVMXWYCPPHWRV-GGMIUFRYSA-N
MW353.82 g/mol
LogP3.73
Rot. Bonds5

About [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (PubChem CID 7880713) has the molecular formula C18H21ClFNO3 and a molecular weight of 353.82 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
PubChem CID7880713
Molecular FormulaC18H21ClFNO3
Molecular Weight353.82 g/mol
Exact Mass353.12
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFNO3/c1-12-4-2-3-5-16(12)21-17(22)11-24-18(23)9-7-13-6-8-15(20)14(19)10-13/h6-10,12,16H,2-5,11H2,1H3,(H,21,22)/b9-7+/t12-,16+/m1/s1
InChIKeyBFVMXWYCPPHWRV-GGMIUFRYSA-N
XLogP3.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.82
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 6599562
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786916
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661079
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 6600273
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 42963879
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508265
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7538622
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880700
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880528
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3995694
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2565802
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966272

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (CID 7880713) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The InChIKey is BFVMXWYCPPHWRV-GGMIUFRYSA-N. The full InChI is InChI=1S/C18H21ClFNO3/c1-12-4-2-3-5-16(12)21-17(22)11-24-18(23)9-7-13-6-8-15(20)14(19)10-13/h6-10,12,16H,2-5,11H2,1H3,(H,21,22)/b9-7+/t12-,16+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate has a molecular weight of 353.82 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7880713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).