4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate

C15H17ClNO4- — CID 4226337

IUPAC4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate
SMILESCc1c(Cl)cccc1NC(=O)C(CC(=O)[O-])C1CCCO1
InChIInChI=1S/C15H18ClNO4/c1-9-11(16)4-2-5-12(9)17-15(20)10(8-14(18)19)13-6-3-7-21-13/h2,4-5,10,13H,3,6-8H2,1H3,(H,17,20)(H,18,19)/p-1
InChIKeyQSTKODXKMBQPDL-UHFFFAOYSA-M
MW310.76 g/mol
LogP1.52
Rot. Bonds5

About 4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate

4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate (PubChem CID 4226337) has the molecular formula C15H17ClNO4- and a molecular weight of 310.76 g/mol. Its IUPAC name is 4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate.

Molecular Properties

Compound Name4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate
PubChem CID4226337
Molecular FormulaC15H17ClNO4-
Molecular Weight310.76 g/mol
Exact Mass310.09
IUPAC Name4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate
SMILESCc1c(Cl)cccc1NC(=O)C(CC(=O)[O-])C1CCCO1
InChIInChI=1S/C15H18ClNO4/c1-9-11(16)4-2-5-12(9)17-15(20)10(8-14(18)19)13-6-3-7-21-13/h2,4-5,10,13H,3,6-8H2,1H3,(H,17,20)(H,18,19)/p-1
InChIKeyQSTKODXKMBQPDL-UHFFFAOYSA-M
XLogP1.52
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate
CID 6941171
(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate
CID 7093117
N-(3-chloro-2-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956717
N-(3-chloro-2-methylphenyl)oxane-2-carboxamide
CID 110859024
1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 800709
(3R)-4-anilino-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid
CID 744803
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium
CID 9444236
N-(2-chlorophenyl)-2-[1-(oxolan-2-yl)ethylamino]acetamide
CID 43534114
N-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide
CID 21232482
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 63724489

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate?
The IUPAC name of 4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate (CID 4226337) is 4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate.
What is the SMILES notation for 4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate?
The canonical SMILES for 4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate is Cc1c(Cl)cccc1NC(=O)C(CC(=O)[O-])C1CCCO1.
What is the InChIKey of 4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate?
The InChIKey is QSTKODXKMBQPDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18ClNO4/c1-9-11(16)4-2-5-12(9)17-15(20)10(8-14(18)19)13-6-3-7-21-13/h2,4-5,10,13H,3,6-8H2,1H3,(H,17,20)(H,18,19)/p-1.
What are the key properties of 4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate?
4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate has a molecular weight of 310.76 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate is sourced from PubChem (CID 4226337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).