(1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane

C15H23N2OP — CID 166403005

IUPAC(1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCP(C)(=O)CN1C[C@@H]2C[C@H]1CN2Cc1ccccc1
InChIInChI=1S/C15H23N2OP/c1-19(2,18)12-17-11-14-8-15(17)10-16(14)9-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyLGUSUEJYPOSTRV-GJZGRUSLSA-N
MW278.34 g/mol
LogP2.53
Rot. Bonds4

About (1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 166403005) has the molecular formula C15H23N2OP and a molecular weight of 278.34 g/mol. Its IUPAC name is (1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID166403005
Molecular FormulaC15H23N2OP
Molecular Weight278.34 g/mol
Exact Mass278.15
IUPAC Name(1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCP(C)(=O)CN1C[C@@H]2C[C@H]1CN2Cc1ccccc1
InChIInChI=1S/C15H23N2OP/c1-19(2,18)12-17-11-14-8-15(17)10-16(14)9-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyLGUSUEJYPOSTRV-GJZGRUSLSA-N
XLogP2.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetic acid
CID 130543589
2-benzyl-5-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 126809494
2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propan-1-amine
CID 130543512
(2R)-1-benzyl-2-(ethylsulfanylmethyl)aziridine
CID 101363841
1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584
4-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]phenol
CID 84786229
2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 175649956
(1S,4S)-2-benzyl-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 126829182
(4S)-1-benzyl-2,4-dimethylpyrrolidine
CID 118651465
(2S,4R)-1-benzyl-2,4-dimethylpyrrolidine
CID 15316822
(1S,4S)-2-benzyl-5-(3-methoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 18640952
(2R,4R)-1-benzyl-4-tert-butyl-2-(chloromethyl)pyrrolidine
CID 15503448

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane (CID 166403005) is (1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane is CP(C)(=O)CN1C[C@@H]2C[C@H]1CN2Cc1ccccc1.
What is the InChIKey of (1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is LGUSUEJYPOSTRV-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H23N2OP/c1-19(2,18)12-17-11-14-8-15(17)10-16(14)9-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 278.34 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 166403005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).