[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

C18H21ClN2O6 — CID 11915206

IUPAC[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESC[C@H](OC(=O)C[C@@H]1C(=O)C[C@H](C)[C@H]1C[N+](=O)[O-])C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H21ClN2O6/c1-10-6-16(22)14(15(10)9-21(25)26)8-17(23)27-11(2)18(24)20-13-5-3-4-12(19)7-13/h3-5,7,10-11,14-15H,6,8-9H2,1-2H3,(H,20,24)/t10-,11-,14-,15+/m0/s1
InChIKeyVUGGAZJEDHHQMW-LWWSYDQCSA-N
MW396.83 g/mol
LogP2.72
Rot. Bonds7

About [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (PubChem CID 11915206) has the molecular formula C18H21ClN2O6 and a molecular weight of 396.83 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
PubChem CID11915206
Molecular FormulaC18H21ClN2O6
Molecular Weight396.83 g/mol
Exact Mass396.11
IUPAC Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESC[C@H](OC(=O)C[C@@H]1C(=O)C[C@H](C)[C@H]1C[N+](=O)[O-])C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H21ClN2O6/c1-10-6-16(22)14(15(10)9-21(25)26)8-17(23)27-11(2)18(24)20-13-5-3-4-12(19)7-13/h3-5,7,10-11,14-15H,6,8-9H2,1-2H3,(H,20,24)/t10-,11-,14-,15+/m0/s1
InChIKeyVUGGAZJEDHHQMW-LWWSYDQCSA-N
XLogP2.72
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11935152
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 8971427
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11935181
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 8971317
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 8971320
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11925717
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915472
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734361
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915528
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2363250
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11923774
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 11918569

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (CID 11915206) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is C[C@H](OC(=O)C[C@@H]1C(=O)C[C@H](C)[C@H]1C[N+](=O)[O-])C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The InChIKey is VUGGAZJEDHHQMW-LWWSYDQCSA-N. The full InChI is InChI=1S/C18H21ClN2O6/c1-10-6-16(22)14(15(10)9-21(25)26)8-17(23)27-11(2)18(24)20-13-5-3-4-12(19)7-13/h3-5,7,10-11,14-15H,6,8-9H2,1-2H3,(H,20,24)/t10-,11-,14-,15+/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate has a molecular weight of 396.83 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 11915206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).