(2-chloro-4-fluorophenyl)methyl (2S)-2-benzamido-3-methylbutanoate

C19H19ClFNO3 — CID 55925684

IUPAC(2-chloro-4-fluorophenyl)methyl (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1ccc(F)cc1Cl
InChIInChI=1S/C19H19ClFNO3/c1-12(2)17(22-18(23)13-6-4-3-5-7-13)19(24)25-11-14-8-9-15(21)10-16(14)20/h3-10,12,17H,11H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyBWGIEAAJQVRJND-KRWDZBQOSA-N
MW363.82 g/mol
LogP3.98
Rot. Bonds6

About (2-chloro-4-fluorophenyl)methyl (2S)-2-benzamido-3-methylbutanoate

(2-chloro-4-fluorophenyl)methyl (2S)-2-benzamido-3-methylbutanoate (PubChem CID 55925684) has the molecular formula C19H19ClFNO3 and a molecular weight of 363.82 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)methyl (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)methyl (2S)-2-benzamido-3-methylbutanoate
PubChem CID55925684
Molecular FormulaC19H19ClFNO3
Molecular Weight363.82 g/mol
Exact Mass363.10
IUPAC Name(2-chloro-4-fluorophenyl)methyl (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1ccc(F)cc1Cl
InChIInChI=1S/C19H19ClFNO3/c1-12(2)17(22-18(23)13-6-4-3-5-7-13)19(24)25-11-14-8-9-15(21)10-16(14)20/h3-10,12,17H,11H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyBWGIEAAJQVRJND-KRWDZBQOSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-fluoro-2-methoxyphenyl)methyl 2-benzamido-3-methylpentanoate
CID 42898534
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491975
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7958973
(2-chlorophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617147
(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305874
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
(4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7564642
(2-chloro-4-fluorophenyl)methyl (2S,3S)-2-hydroxy-2-methyl-3-phenylbutanoate
CID 97319452
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2436111
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)methyl (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of (2-chloro-4-fluorophenyl)methyl (2S)-2-benzamido-3-methylbutanoate (CID 55925684) is (2-chloro-4-fluorophenyl)methyl (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for (2-chloro-4-fluorophenyl)methyl (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for (2-chloro-4-fluorophenyl)methyl (2S)-2-benzamido-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1ccc(F)cc1Cl.
What is the InChIKey of (2-chloro-4-fluorophenyl)methyl (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is BWGIEAAJQVRJND-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19ClFNO3/c1-12(2)17(22-18(23)13-6-4-3-5-7-13)19(24)25-11-14-8-9-15(21)10-16(14)20/h3-10,12,17H,11H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (2-chloro-4-fluorophenyl)methyl (2S)-2-benzamido-3-methylbutanoate?
(2-chloro-4-fluorophenyl)methyl (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 363.82 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)methyl (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 55925684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).