[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C15H17Cl2NO4 — CID 2627422

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)[C@@]1(C)CC1(Cl)Cl
InChIInChI=1S/C15H17Cl2NO4/c1-9(22-13(20)14(2)8-15(14,16)17)12(19)18-10-6-4-5-7-11(10)21-3/h4-7,9H,8H2,1-3H3,(H,18,19)/t9-,14+/m0/s1
InChIKeyIKSIGBVYVBXPNE-LKFCYVNXSA-N
MW346.21 g/mol
LogP3.15
Rot. Bonds5

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 2627422) has the molecular formula C15H17Cl2NO4 and a molecular weight of 346.21 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID2627422
Molecular FormulaC15H17Cl2NO4
Molecular Weight346.21 g/mol
Exact Mass345.05
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)[C@@]1(C)CC1(Cl)Cl
InChIInChI=1S/C15H17Cl2NO4/c1-9(22-13(20)14(2)8-15(14,16)17)12(19)18-10-6-4-5-7-11(10)21-3/h4-7,9H,8H2,1-3H3,(H,18,19)/t9-,14+/m0/s1
InChIKeyIKSIGBVYVBXPNE-LKFCYVNXSA-N
XLogP3.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454551
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 18079013
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454550
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2585873
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454590
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261
(2R)-2-chloro-N-(2-methoxyphenyl)propanamide
CID 2490730
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 2627789
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454574
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4527386
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 7833581
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509014

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 2627422) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is COc1ccccc1NC(=O)[C@H](C)OC(=O)[C@@]1(C)CC1(Cl)Cl.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is IKSIGBVYVBXPNE-LKFCYVNXSA-N. The full InChI is InChI=1S/C15H17Cl2NO4/c1-9(22-13(20)14(2)8-15(14,16)17)12(19)18-10-6-4-5-7-11(10)21-3/h4-7,9H,8H2,1-3H3,(H,18,19)/t9-,14+/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 346.21 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 2627422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).