methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate

C14H19ClFNO2 — CID 43776132

IUPACmethyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)c1ccc(F)cc1Cl)C(C)C
InChIInChI=1S/C14H19ClFNO2/c1-8(2)13(14(18)19-4)17-9(3)11-6-5-10(16)7-12(11)15/h5-9,13,17H,1-4H3/t9?,13-/m0/s1
InChIKeyFRWDPYGIDHNWIJ-NCWAPJAISA-N
MW287.76 g/mol
LogP3.33
Rot. Bonds5

About methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate

methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate (PubChem CID 43776132) has the molecular formula C14H19ClFNO2 and a molecular weight of 287.76 g/mol. Its IUPAC name is methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate
PubChem CID43776132
Molecular FormulaC14H19ClFNO2
Molecular Weight287.76 g/mol
Exact Mass287.11
IUPAC Namemethyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)c1ccc(F)cc1Cl)C(C)C
InChIInChI=1S/C14H19ClFNO2/c1-8(2)13(14(18)19-4)17-9(3)11-6-5-10(16)7-12(11)15/h5-9,13,17H,1-4H3/t9?,13-/m0/s1
InChIKeyFRWDPYGIDHNWIJ-NCWAPJAISA-N
XLogP3.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate
CID 60781995
2-[1-(2-chloro-4-fluorophenyl)ethylamino]oxyacetamide
CID 112673275
methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate
CID 43414590
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-methoxypropan-2-amine
CID 43758401
methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate
CID 43452085
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 43766668
(1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 81367838
2-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-methylbutanamide
CID 106344381
4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide
CID 119330269
2-(2-chloro-4-fluorophenyl)propanamide
CID 155026296
4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119330268
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-phenylethanamine
CID 43755948

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate (CID 43776132) is methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(C)c1ccc(F)cc1Cl)C(C)C.
What is the InChIKey of methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate?
The InChIKey is FRWDPYGIDHNWIJ-NCWAPJAISA-N. The full InChI is InChI=1S/C14H19ClFNO2/c1-8(2)13(14(18)19-4)17-9(3)11-6-5-10(16)7-12(11)15/h5-9,13,17H,1-4H3/t9?,13-/m0/s1.
What are the key properties of methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate?
methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate has a molecular weight of 287.76 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate is sourced from PubChem (CID 43776132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).