methyl 3-[benzyl(cyclohexen-1-yl)amino]-2,2-dichloro-3-oxopropanoate

C17H19Cl2NO3 — CID 15892212

IUPACmethyl 3-[benzyl(cyclohexen-1-yl)amino]-2,2-dichloro-3-oxopropanoate
SMILESCOC(=O)C(Cl)(Cl)C(=O)N(Cc1ccccc1)C1=CCCCC1
InChIInChI=1S/C17H19Cl2NO3/c1-23-16(22)17(18,19)15(21)20(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2,4-5,8-10H,3,6-7,11-12H2,1H3
InChIKeyRGBGYTNKPRMMCA-UHFFFAOYSA-N
MW356.25 g/mol
LogP3.82
Rot. Bonds5

About methyl 3-[benzyl(cyclohexen-1-yl)amino]-2,2-dichloro-3-oxopropanoate

methyl 3-[benzyl(cyclohexen-1-yl)amino]-2,2-dichloro-3-oxopropanoate (PubChem CID 15892212) has the molecular formula C17H19Cl2NO3 and a molecular weight of 356.25 g/mol. Its IUPAC name is methyl 3-[benzyl(cyclohexen-1-yl)amino]-2,2-dichloro-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl(cyclohexen-1-yl)amino]-2,2-dichloro-3-oxopropanoate
PubChem CID15892212
Molecular FormulaC17H19Cl2NO3
Molecular Weight356.25 g/mol
Exact Mass355.07
IUPAC Namemethyl 3-[benzyl(cyclohexen-1-yl)amino]-2,2-dichloro-3-oxopropanoate
SMILESCOC(=O)C(Cl)(Cl)C(=O)N(Cc1ccccc1)C1=CCCCC1
InChIInChI=1S/C17H19Cl2NO3/c1-23-16(22)17(18,19)15(21)20(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2,4-5,8-10H,3,6-7,11-12H2,1H3
InChIKeyRGBGYTNKPRMMCA-UHFFFAOYSA-N
XLogP3.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2,2,2-trichloro-N-(cyclopenten-1-yl)acetamide
CID 100995756
N-benzyl-2-bromo-N-(cyclohexen-1-yl)propanamide
CID 11565999
N-benzyl-N-(cyclohexen-1-yl)-3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-ynamide
CID 135079346
N-(cyclohexen-1-yl)-N-methyl-2-phenylacetamide
CID 15816334
methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
methyl 2-cyclohexyl-2-(dibenzylamino)propanoate
CID 174673383
benzyl 2-[cyclohexen-1-yl(methyl)amino]-4-methylpentanoate
CID 57212324
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
N-benzyl-N-tert-butyl-2,2,2-trichloroacetamide
CID 15830435
N,N-dibenzylcycloheptene-1-carboxamide
CID 101069096
methyl 2-[acetyl(benzyl)amino]prop-2-enoate
CID 11776154
(111C)methyl N,N-dibenzylcarbamate
CID 10106358

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl(cyclohexen-1-yl)amino]-2,2-dichloro-3-oxopropanoate?
The IUPAC name of methyl 3-[benzyl(cyclohexen-1-yl)amino]-2,2-dichloro-3-oxopropanoate (CID 15892212) is methyl 3-[benzyl(cyclohexen-1-yl)amino]-2,2-dichloro-3-oxopropanoate.
What is the SMILES notation for methyl 3-[benzyl(cyclohexen-1-yl)amino]-2,2-dichloro-3-oxopropanoate?
The canonical SMILES for methyl 3-[benzyl(cyclohexen-1-yl)amino]-2,2-dichloro-3-oxopropanoate is COC(=O)C(Cl)(Cl)C(=O)N(Cc1ccccc1)C1=CCCCC1.
What is the InChIKey of methyl 3-[benzyl(cyclohexen-1-yl)amino]-2,2-dichloro-3-oxopropanoate?
The InChIKey is RGBGYTNKPRMMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO3/c1-23-16(22)17(18,19)15(21)20(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2,4-5,8-10H,3,6-7,11-12H2,1H3.
What are the key properties of methyl 3-[benzyl(cyclohexen-1-yl)amino]-2,2-dichloro-3-oxopropanoate?
methyl 3-[benzyl(cyclohexen-1-yl)amino]-2,2-dichloro-3-oxopropanoate has a molecular weight of 356.25 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl(cyclohexen-1-yl)amino]-2,2-dichloro-3-oxopropanoate is sourced from PubChem (CID 15892212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).