methyl 2-[3-[(3-chlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(hydroxymethyl)propanoate

C17H20ClNO5 — CID 162499050

IUPACmethyl 2-[3-[(3-chlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(hydroxymethyl)propanoate
SMILESCOC(=O)C(CO)(CO)C12CC(NC(=O)c3cccc(Cl)c3)(C1)C2
InChIInChI=1S/C17H20ClNO5/c1-24-14(23)17(9-20,10-21)15-6-16(7-15,8-15)19-13(22)11-3-2-4-12(18)5-11/h2-5,20-21H,6-10H2,1H3,(H,19,22)
InChIKeyZSLCCQVFNCPXCE-UHFFFAOYSA-N
MW353.80 g/mol
LogP1.14
Rot. Bonds6

About methyl 2-[3-[(3-chlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(hydroxymethyl)propanoate

methyl 2-[3-[(3-chlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(hydroxymethyl)propanoate (PubChem CID 162499050) has the molecular formula C17H20ClNO5 and a molecular weight of 353.80 g/mol. Its IUPAC name is methyl 2-[3-[(3-chlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(hydroxymethyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[3-[(3-chlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(hydroxymethyl)propanoate
PubChem CID162499050
Molecular FormulaC17H20ClNO5
Molecular Weight353.80 g/mol
Exact Mass353.10
IUPAC Namemethyl 2-[3-[(3-chlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(hydroxymethyl)propanoate
SMILESCOC(=O)C(CO)(CO)C12CC(NC(=O)c3cccc(Cl)c3)(C1)C2
InChIInChI=1S/C17H20ClNO5/c1-24-14(23)17(9-20,10-21)15-6-16(7-15,8-15)19-13(22)11-3-2-4-12(18)5-11/h2-5,20-21H,6-10H2,1H3,(H,19,22)
InChIKeyZSLCCQVFNCPXCE-UHFFFAOYSA-N
XLogP1.14
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[(3-chlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(hydroxymethyl)propanoate with MolForge

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Related Compounds

methyl 3-[(3-chlorobenzoyl)amino]-1,3-dimethylcyclobutane-1-carboxylate
CID 146204018
methyl 2-[(3-chlorobenzoyl)amino]acetate
CID 669189
magnesium;N-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-3-chlorobenzamide;carbanide;3-[(3-chlorobenzoyl)amino]-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide;bromide
CID 163615614
N-[5-[(3-chlorobenzoyl)amino]-1-bicyclo[3.2.1]octanyl]-4-methylpyridine-2-carboxamide
CID 57406121
3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62527858
3-chloro-N-propan-2-ylbenzamide
CID 669184
3-chloro-N-(2-hydroxyethyl)benzamide
CID 2181761
3-chloro-N'-(methylperoxymethyl)benzohydrazide
CID 163583814
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
N'-tert-butyl-3-chlorobenzohydrazide
CID 15617772
3-chloro-N-(3-oxobutanoyl)benzamide
CID 86030808
N-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide
CID 106143855

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(3-chlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(hydroxymethyl)propanoate?
The IUPAC name of methyl 2-[3-[(3-chlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(hydroxymethyl)propanoate (CID 162499050) is methyl 2-[3-[(3-chlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(hydroxymethyl)propanoate.
What is the SMILES notation for methyl 2-[3-[(3-chlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(hydroxymethyl)propanoate?
The canonical SMILES for methyl 2-[3-[(3-chlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(hydroxymethyl)propanoate is COC(=O)C(CO)(CO)C12CC(NC(=O)c3cccc(Cl)c3)(C1)C2.
What is the InChIKey of methyl 2-[3-[(3-chlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(hydroxymethyl)propanoate?
The InChIKey is ZSLCCQVFNCPXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO5/c1-24-14(23)17(9-20,10-21)15-6-16(7-15,8-15)19-13(22)11-3-2-4-12(18)5-11/h2-5,20-21H,6-10H2,1H3,(H,19,22).
What are the key properties of methyl 2-[3-[(3-chlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(hydroxymethyl)propanoate?
methyl 2-[3-[(3-chlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(hydroxymethyl)propanoate has a molecular weight of 353.80 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(3-chlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-(hydroxymethyl)propanoate is sourced from PubChem (CID 162499050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).