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

C15H17ClNO4- — CID 6941171

IUPAC(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate
SMILESCc1c(Cl)cccc1NC(=O)C[C@H](C(=O)[O-])[C@@H]1CCCO1
InChIInChI=1S/C15H18ClNO4/c1-9-11(16)4-2-5-12(9)17-14(18)8-10(15(19)20)13-6-3-7-21-13/h2,4-5,10,13H,3,6-8H2,1H3,(H,17,18)(H,19,20)/p-1/t10-,13-/m0/s1
InChIKeyWDSXTGDPLLZJLV-GWCFXTLKSA-M
MW310.76 g/mol
LogP1.52
Rot. Bonds5

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

(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate (PubChem CID 6941171) has the molecular formula C15H17ClNO4- and a molecular weight of 310.76 g/mol. Its IUPAC name is (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate.

Molecular Properties

Compound Name(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate
PubChem CID6941171
Molecular FormulaC15H17ClNO4-
Molecular Weight310.76 g/mol
Exact Mass310.09
IUPAC Name(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate
SMILESCc1c(Cl)cccc1NC(=O)C[C@H](C(=O)[O-])[C@@H]1CCCO1
InChIInChI=1S/C15H18ClNO4/c1-9-11(16)4-2-5-12(9)17-14(18)8-10(15(19)20)13-6-3-7-21-13/h2,4-5,10,13H,3,6-8H2,1H3,(H,17,18)(H,19,20)/p-1/t10-,13-/m0/s1
InChIKeyWDSXTGDPLLZJLV-GWCFXTLKSA-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

4-(3-chloro-2-methylanilino)-4-oxo-3-(oxolan-2-yl)butanoate
CID 4226337
(2R)-4-(4-chloroanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate
CID 7769521
N-(3-chloro-2-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956717
(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 7591694
N-(2-chlorophenyl)-2-[1-(oxolan-2-yl)ethylamino]acetamide
CID 43534114
N-(3-chloro-2-methylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 6993865
N-(3-chloro-2-methylphenyl)oxane-2-carboxamide
CID 110859024
(2S)-4-(4-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoic acid
CID 791020
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-(3-chloro-2-methylphenyl)-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54821519
3-(3-chloro-2-methylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015906
N-(3-chloro-2-methylphenyl)-3-methoxybutanamide
CID 47091350

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate?
The IUPAC name of (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate (CID 6941171) is (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate.
What is the SMILES notation for (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate?
The canonical SMILES for (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate is Cc1c(Cl)cccc1NC(=O)C[C@H](C(=O)[O-])[C@@H]1CCCO1.
What is the InChIKey of (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate?
The InChIKey is WDSXTGDPLLZJLV-GWCFXTLKSA-M. The full InChI is InChI=1S/C15H18ClNO4/c1-9-11(16)4-2-5-12(9)17-14(18)8-10(15(19)20)13-6-3-7-21-13/h2,4-5,10,13H,3,6-8H2,1H3,(H,17,18)(H,19,20)/p-1/t10-,13-/m0/s1.
What are the key properties of (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate?
(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-[(2S)-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 (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate is sourced from PubChem (CID 6941171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).