methyl 2-chloro-5-[(3-methylbutanoylamino)methyl]benzoate

C14H18ClNO3 — CID 89443118

IUPACmethyl 2-chloro-5-[(3-methylbutanoylamino)methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)CC(C)C)ccc1Cl
InChIInChI=1S/C14H18ClNO3/c1-9(2)6-13(17)16-8-10-4-5-12(15)11(7-10)14(18)19-3/h4-5,7,9H,6,8H2,1-3H3,(H,16,17)
InChIKeyOMIOSCHQIWLKPI-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.79
Rot. Bonds5

About methyl 2-chloro-5-[(3-methylbutanoylamino)methyl]benzoate

methyl 2-chloro-5-[(3-methylbutanoylamino)methyl]benzoate (PubChem CID 89443118) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is methyl 2-chloro-5-[(3-methylbutanoylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(3-methylbutanoylamino)methyl]benzoate
PubChem CID89443118
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Namemethyl 2-chloro-5-[(3-methylbutanoylamino)methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)CC(C)C)ccc1Cl
InChIInChI=1S/C14H18ClNO3/c1-9(2)6-13(17)16-8-10-4-5-12(15)11(7-10)14(18)19-3/h4-5,7,9H,6,8H2,1-3H3,(H,16,17)
InChIKeyOMIOSCHQIWLKPI-UHFFFAOYSA-N
XLogP2.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 877839
N-[(3-ethylphenyl)methyl]-3-methylbutanamide
CID 70824104
N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
CID 110781014
methyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 37230278
N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 110479562
N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-methylbutanamide
CID 110782111
methyl 3-[(4-methylpentanoylamino)methyl]benzoate
CID 144669400
methyl 2-methoxy-5-[[[2-(methylamino)acetyl]amino]methyl]benzoate
CID 119726463
methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 1294805
(2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid
CID 58987527
N-[(1,2-dimethylindol-5-yl)methyl]-3-methylbutanamide
CID 3239976
5-[(4-methoxycarbonylphenyl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62964014

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(3-methylbutanoylamino)methyl]benzoate?
The IUPAC name of methyl 2-chloro-5-[(3-methylbutanoylamino)methyl]benzoate (CID 89443118) is methyl 2-chloro-5-[(3-methylbutanoylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(3-methylbutanoylamino)methyl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(3-methylbutanoylamino)methyl]benzoate is COC(=O)c1cc(CNC(=O)CC(C)C)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(3-methylbutanoylamino)methyl]benzoate?
The InChIKey is OMIOSCHQIWLKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-9(2)6-13(17)16-8-10-4-5-12(15)11(7-10)14(18)19-3/h4-5,7,9H,6,8H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-chloro-5-[(3-methylbutanoylamino)methyl]benzoate?
methyl 2-chloro-5-[(3-methylbutanoylamino)methyl]benzoate has a molecular weight of 283.76 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(3-methylbutanoylamino)methyl]benzoate is sourced from PubChem (CID 89443118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).