[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(5-chloro-2-methoxyanilino)propanoate

C15H18ClNO5 — CID 95635823

IUPAC[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(5-chloro-2-methoxyanilino)propanoate
SMILESCOc1ccc(Cl)cc1NCCC(=O)O[C@@H]1C[C@H](C)OC1=O
InChIInChI=1S/C15H18ClNO5/c1-9-7-13(15(19)21-9)22-14(18)5-6-17-11-8-10(16)3-4-12(11)20-2/h3-4,8-9,13,17H,5-7H2,1-2H3/t9-,13+/m0/s1
InChIKeyNFPNAOVABWFLAX-TVQRCGJNSA-N
MW327.76 g/mol
LogP2.40
Rot. Bonds6

About [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(5-chloro-2-methoxyanilino)propanoate

[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(5-chloro-2-methoxyanilino)propanoate (PubChem CID 95635823) has the molecular formula C15H18ClNO5 and a molecular weight of 327.76 g/mol. Its IUPAC name is [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(5-chloro-2-methoxyanilino)propanoate.

Molecular Properties

Compound Name[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(5-chloro-2-methoxyanilino)propanoate
PubChem CID95635823
Molecular FormulaC15H18ClNO5
Molecular Weight327.76 g/mol
Exact Mass327.09
IUPAC Name[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(5-chloro-2-methoxyanilino)propanoate
SMILESCOc1ccc(Cl)cc1NCCC(=O)O[C@@H]1C[C@H](C)OC1=O
InChIInChI=1S/C15H18ClNO5/c1-9-7-13(15(19)21-9)22-14(18)5-6-17-11-8-10(16)3-4-12(11)20-2/h3-4,8-9,13,17H,5-7H2,1-2H3/t9-,13+/m0/s1
InChIKeyNFPNAOVABWFLAX-TVQRCGJNSA-N
XLogP2.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-methyl-2-oxooxolan-3-yl) 3-(5-chloro-2-methoxyanilino)propanoate
CID 56806926
3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one
CID 99779193
1-(azetidin-1-yl)-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 75418068
N-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-5-methylanilino)propanamide
CID 47877577
3-(5-chloro-2-methoxyanilino)-N-(4-chlorophenyl)propanamide
CID 109038111
3-(5-chloro-2-methoxyanilino)-N-(2-methylpiperidin-4-yl)propanamide;dihydrochloride
CID 120598207
N-(2-aminoethyl)-3-(5-chloro-2-methoxyanilino)propanamide;dihydrochloride
CID 119385515
2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid
CID 119187451
N-(2,5-dichlorophenyl)-3-(2-methoxy-5-methylanilino)propanamide
CID 109040075
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(5-chloro-2-methoxyanilino)propanoate
CID 56806924
3-(5-chloro-2-methoxyanilino)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]propanamide
CID 51097032
3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561086

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(5-chloro-2-methoxyanilino)propanoate?
The IUPAC name of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(5-chloro-2-methoxyanilino)propanoate (CID 95635823) is [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(5-chloro-2-methoxyanilino)propanoate.
What is the SMILES notation for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(5-chloro-2-methoxyanilino)propanoate?
The canonical SMILES for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(5-chloro-2-methoxyanilino)propanoate is COc1ccc(Cl)cc1NCCC(=O)O[C@@H]1C[C@H](C)OC1=O.
What is the InChIKey of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(5-chloro-2-methoxyanilino)propanoate?
The InChIKey is NFPNAOVABWFLAX-TVQRCGJNSA-N. The full InChI is InChI=1S/C15H18ClNO5/c1-9-7-13(15(19)21-9)22-14(18)5-6-17-11-8-10(16)3-4-12(11)20-2/h3-4,8-9,13,17H,5-7H2,1-2H3/t9-,13+/m0/s1.
What are the key properties of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(5-chloro-2-methoxyanilino)propanoate?
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(5-chloro-2-methoxyanilino)propanoate has a molecular weight of 327.76 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(5-chloro-2-methoxyanilino)propanoate is sourced from PubChem (CID 95635823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).