[3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate

C16H21NO4 — CID 135291147

IUPAC[3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate
SMILESCOC(=O)C1C(OC(=O)c2ccccc2)CCC1N(C)C
InChIInChI=1S/C16H21NO4/c1-17(2)12-9-10-13(14(12)16(19)20-3)21-15(18)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3
InChIKeyGUMXJENBIHXWJR-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.73
Rot. Bonds4

About [3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate

[3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate (PubChem CID 135291147) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate.

Molecular Properties

Compound Name[3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate
PubChem CID135291147
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate
SMILESCOC(=O)C1C(OC(=O)c2ccccc2)CCC1N(C)C
InChIInChI=1S/C16H21NO4/c1-17(2)12-9-10-13(14(12)16(19)20-3)21-15(18)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3
InChIKeyGUMXJENBIHXWJR-UHFFFAOYSA-N
XLogP1.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 22336410
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644005
methyl (3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 5315982
(3-methoxycarbonylcyclopentyl) benzoate
CID 135191852
CID 87317016
CID 87317016
methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride
CID 57397073
cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69019997
(2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;methyl (2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 159379314
methyl 3-benzoyloxy-8-(deuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 54559878
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 171381176
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate
CID 44722542
methyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919714

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate?
The IUPAC name of [3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate (CID 135291147) is [3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate.
What is the SMILES notation for [3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate?
The canonical SMILES for [3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate is COC(=O)C1C(OC(=O)c2ccccc2)CCC1N(C)C.
What is the InChIKey of [3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate?
The InChIKey is GUMXJENBIHXWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-17(2)12-9-10-13(14(12)16(19)20-3)21-15(18)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3.
What are the key properties of [3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate?
[3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate has a molecular weight of 291.35 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate is sourced from PubChem (CID 135291147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).