[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C14H14Cl2FNO3 — CID 2618898

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@]1(C(=O)OCC(=O)NCc2ccc(F)cc2)CC1(Cl)Cl
InChIInChI=1S/C14H14Cl2FNO3/c1-13(8-14(13,15)16)12(20)21-7-11(19)18-6-9-2-4-10(17)5-3-9/h2-5H,6-8H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyMTDJJFKFWPYSOH-ZDUSSCGKSA-N
MW334.17 g/mol
LogP2.57
Rot. Bonds5

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 2618898) has the molecular formula C14H14Cl2FNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID2618898
Molecular FormulaC14H14Cl2FNO3
Molecular Weight334.17 g/mol
Exact Mass333.03
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@]1(C(=O)OCC(=O)NCc2ccc(F)cc2)CC1(Cl)Cl
InChIInChI=1S/C14H14Cl2FNO3/c1-13(8-14(13,15)16)12(20)21-7-11(19)18-6-9-2-4-10(17)5-3-9/h2-5H,6-8H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyMTDJJFKFWPYSOH-ZDUSSCGKSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(Benzylamino)-2-oxoethyl] cyclopropanecarboxylate
CID 2079530
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] cyclopropanecarboxylate
CID 4235031
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4336514
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 2-methylpropanoate
CID 2112567
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] butanoate
CID 2371650
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] cyclopropanecarboxylate
CID 2429801
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-methylcyclopropane-1-carboxylate
CID 3290911
[2-(Benzylamino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3883134
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4366845
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717209
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 2999315
[2-Oxo-2-(1-phenylethylamino)ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 3577083

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 2618898) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@@]1(C(=O)OCC(=O)NCc2ccc(F)cc2)CC1(Cl)Cl.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is MTDJJFKFWPYSOH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H14Cl2FNO3/c1-13(8-14(13,15)16)12(20)21-7-11(19)18-6-9-2-4-10(17)5-3-9/h2-5H,6-8H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 334.17 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 2618898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).