methyl 3-[4-chloro-2-[[(2R)-oxolane-2-carbonyl]amino]anilino]-2-methylbenzoate

C20H21ClN2O4 — CID 67129331

IUPACmethyl 3-[4-chloro-2-[[(2R)-oxolane-2-carbonyl]amino]anilino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(Nc2ccc(Cl)cc2NC(=O)[C@H]2CCCO2)c1C
InChIInChI=1S/C20H21ClN2O4/c1-12-14(20(25)26-2)5-3-6-15(12)22-16-9-8-13(21)11-17(16)23-19(24)18-7-4-10-27-18/h3,5-6,8-9,11,18,22H,4,7,10H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyCPKURIGBQXBJQF-GOSISDBHSA-N
MW388.85 g/mol
LogP4.30
Rot. Bonds5

About methyl 3-[4-chloro-2-[[(2R)-oxolane-2-carbonyl]amino]anilino]-2-methylbenzoate

methyl 3-[4-chloro-2-[[(2R)-oxolane-2-carbonyl]amino]anilino]-2-methylbenzoate (PubChem CID 67129331) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is methyl 3-[4-chloro-2-[[(2R)-oxolane-2-carbonyl]amino]anilino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-chloro-2-[[(2R)-oxolane-2-carbonyl]amino]anilino]-2-methylbenzoate
PubChem CID67129331
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Namemethyl 3-[4-chloro-2-[[(2R)-oxolane-2-carbonyl]amino]anilino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(Nc2ccc(Cl)cc2NC(=O)[C@H]2CCCO2)c1C
InChIInChI=1S/C20H21ClN2O4/c1-12-14(20(25)26-2)5-3-6-15(12)22-16-9-8-13(21)11-17(16)23-19(24)18-7-4-10-27-18/h3,5-6,8-9,11,18,22H,4,7,10H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyCPKURIGBQXBJQF-GOSISDBHSA-N
XLogP4.30
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-chloro-2-[[(2R)-oxolane-2-carbonyl]amino]anilino]-2-methylbenzoate with MolForge

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Related Compounds

N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide
CID 42906730
2-methyl-3-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 7248012
(2R)-N-(2,5-dichlorophenyl)oxolane-2-carboxamide
CID 1086830
(2R)-N-[5-chloro-2-(3-methylphenoxy)phenyl]oxolane-2-carboxamide
CID 9171691
N-(2-bromo-5-chlorophenyl)oxolane-2-carboxamide
CID 81272173
N-(3-hydroxy-2-methylphenyl)oxolane-2-carboxamide
CID 64793799
N-(3-chloro-2-methylphenyl)oxane-2-carboxamide
CID 110859024
(2S)-N-[4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7926588
(2R)-N-(4-chloro-2-cyanophenyl)oxolane-2-carboxamide
CID 126837214
N-(2,3-dichlorophenyl)oxolane-2-carboxamide
CID 3155144
methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
CID 45154361
N-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 46635100

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-chloro-2-[[(2R)-oxolane-2-carbonyl]amino]anilino]-2-methylbenzoate?
The IUPAC name of methyl 3-[4-chloro-2-[[(2R)-oxolane-2-carbonyl]amino]anilino]-2-methylbenzoate (CID 67129331) is methyl 3-[4-chloro-2-[[(2R)-oxolane-2-carbonyl]amino]anilino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[4-chloro-2-[[(2R)-oxolane-2-carbonyl]amino]anilino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[4-chloro-2-[[(2R)-oxolane-2-carbonyl]amino]anilino]-2-methylbenzoate is COC(=O)c1cccc(Nc2ccc(Cl)cc2NC(=O)[C@H]2CCCO2)c1C.
What is the InChIKey of methyl 3-[4-chloro-2-[[(2R)-oxolane-2-carbonyl]amino]anilino]-2-methylbenzoate?
The InChIKey is CPKURIGBQXBJQF-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-12-14(20(25)26-2)5-3-6-15(12)22-16-9-8-13(21)11-17(16)23-19(24)18-7-4-10-27-18/h3,5-6,8-9,11,18,22H,4,7,10H2,1-2H3,(H,23,24)/t18-/m1/s1.
What are the key properties of methyl 3-[4-chloro-2-[[(2R)-oxolane-2-carbonyl]amino]anilino]-2-methylbenzoate?
methyl 3-[4-chloro-2-[[(2R)-oxolane-2-carbonyl]amino]anilino]-2-methylbenzoate has a molecular weight of 388.85 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-chloro-2-[[(2R)-oxolane-2-carbonyl]amino]anilino]-2-methylbenzoate is sourced from PubChem (CID 67129331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).