benzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C15H22N2O2P2 — CID 158562234

IUPACbenzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCPPN[C@@H]1C[C@H]2C[C@@H]1CN2C(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O2P2/c1-20-21-16-14-8-13-7-12(14)9-17(13)15(18)19-10-11-5-3-2-4-6-11/h2-6,12-14,16,20-21H,7-10H2,1H3/t12-,13-,14-/m1/s1
InChIKeyXJIHOZXQEWDRIW-MGPQQGTHSA-N
MW324.30 g/mol
LogP3.19
Rot. Bonds5

About benzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate

benzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 158562234) has the molecular formula C15H22N2O2P2 and a molecular weight of 324.30 g/mol. Its IUPAC name is benzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID158562234
Molecular FormulaC15H22N2O2P2
Molecular Weight324.30 g/mol
Exact Mass324.12
IUPAC Namebenzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCPPN[C@@H]1C[C@H]2C[C@@H]1CN2C(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O2P2/c1-20-21-16-14-8-13-7-12(14)9-17(13)15(18)19-10-11-5-3-2-4-6-11/h2-6,12-14,16,20-21H,7-10H2,1H3/t12-,13-,14-/m1/s1
InChIKeyXJIHOZXQEWDRIW-MGPQQGTHSA-N
XLogP3.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86330913
benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 19773719
benzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 15428541
benzyl (2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58908385
2-O-benzyl 3-O-methyl (3R,3aR,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135318818
2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 141191790
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
2-O-benzyl 3-O-methyl (3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135317961
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of benzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 158562234) is benzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for benzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for benzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CPPN[C@@H]1C[C@H]2C[C@@H]1CN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XJIHOZXQEWDRIW-MGPQQGTHSA-N. The full InChI is InChI=1S/C15H22N2O2P2/c1-20-21-16-14-8-13-7-12(14)9-17(13)15(18)19-10-11-5-3-2-4-6-11/h2-6,12-14,16,20-21H,7-10H2,1H3/t12-,13-,14-/m1/s1.
What are the key properties of benzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
benzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 324.30 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 158562234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).