benzyl (1R,3S,4S,5R)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptane-3-carboxylate

C16H22N2O2 — CID 141191744

IUPACbenzyl (1R,3S,4S,5R)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCN(C)[C@@H]1C[C@H]2C[C@H]1[C@@H](C(=O)OCc1ccccc1)N2
InChIInChI=1S/C16H22N2O2/c1-18(2)14-9-12-8-13(14)15(17-12)16(19)20-10-11-6-4-3-5-7-11/h3-7,12-15,17H,8-10H2,1-2H3/t12-,13-,14-,15+/m1/s1
InChIKeyWXWCXQVOSYJKCD-TUVASFSCSA-N
MW274.36 g/mol
LogP1.41
Rot. Bonds4

About benzyl (1R,3S,4S,5R)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptane-3-carboxylate

benzyl (1R,3S,4S,5R)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 141191744) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is benzyl (1R,3S,4S,5R)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,3S,4S,5R)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID141191744
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namebenzyl (1R,3S,4S,5R)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCN(C)[C@@H]1C[C@H]2C[C@H]1[C@@H](C(=O)OCc1ccccc1)N2
InChIInChI=1S/C16H22N2O2/c1-18(2)14-9-12-8-13(14)15(17-12)16(19)20-10-11-6-4-3-5-7-11/h3-7,12-15,17H,8-10H2,1-2H3/t12-,13-,14-,15+/m1/s1
InChIKeyWXWCXQVOSYJKCD-TUVASFSCSA-N
XLogP1.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
benzyl (4R)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 50999035
benzyl 3-acetyl-4,5-dimethylpyrrolidine-2-carboxylate
CID 175220855
2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 10660002
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
methyl (1S,3S,4S)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 139527063
benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate
CID 58143130
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
benzyl acetate;carbamic acid
CID 159542161
benzyl 3-methylidenecyclobutane-1-carboxylate;ethane
CID 142367650

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3S,4S,5R)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of benzyl (1R,3S,4S,5R)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 141191744) is benzyl (1R,3S,4S,5R)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for benzyl (1R,3S,4S,5R)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for benzyl (1R,3S,4S,5R)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptane-3-carboxylate is CN(C)[C@@H]1C[C@H]2C[C@H]1[C@@H](C(=O)OCc1ccccc1)N2.
What is the InChIKey of benzyl (1R,3S,4S,5R)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is WXWCXQVOSYJKCD-TUVASFSCSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-18(2)14-9-12-8-13(14)15(17-12)16(19)20-10-11-6-4-3-5-7-11/h3-7,12-15,17H,8-10H2,1-2H3/t12-,13-,14-,15+/m1/s1.
What are the key properties of benzyl (1R,3S,4S,5R)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
benzyl (1R,3S,4S,5R)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,3S,4S,5R)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 141191744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).