(1S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-one

C14H17NO — CID 10703897

IUPAC(1S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-one
SMILESC[C@H](c1ccccc1)N1C[C@H]2CC(=O)[C@@H]1C2
InChIInChI=1S/C14H17NO/c1-10(12-5-3-2-4-6-12)15-9-11-7-13(15)14(16)8-11/h2-6,10-11,13H,7-9H2,1H3/t10-,11-,13+/m1/s1
InChIKeyBDNQMTPMUBTBHL-WZRBSPASSA-N
MW215.30 g/mol
LogP2.41
Rot. Bonds2

About (1S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-one

(1S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-one (PubChem CID 10703897) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (1S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-one.

Molecular Properties

Compound Name(1S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-one
PubChem CID10703897
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(1S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-one
SMILESC[C@H](c1ccccc1)N1C[C@H]2CC(=O)[C@@H]1C2
InChIInChI=1S/C14H17NO/c1-10(12-5-3-2-4-6-12)15-9-11-7-13(15)14(16)8-11/h2-6,10-11,13H,7-9H2,1H3/t10-,11-,13+/m1/s1
InChIKeyBDNQMTPMUBTBHL-WZRBSPASSA-N
XLogP2.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-1-[(1S)-1-phenylethyl]aziridine
CID 71369134
(1R,4R,8S)-6-oxo-10-[(1S)-1-phenylethyl]-3,10-diazatricyclo[6.2.1.02,7]undec-2(7)-ene-4-carboxylic acid
CID 10495310
(4R)-4-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]pyrrolidin-2-one
CID 177444689
(2S)-2-methyl-1-[(1S)-1-phenylethyl]piperidin-4-one
CID 13198301
(2S)-2-methyl-1-(1-phenylethyl)piperidin-4-one
CID 69069233
3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
CID 134961753
2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 10965971
2,6-diphenyl-3,7-bis[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane
CID 102515555
1-(1-phenylethyl)aziridine-2-carboxamide
CID 3891776
(1S,4S)-2-methyl-5-[(1R)-1-phenylethyl]-2,5-diazabicyclo[2.2.1]heptane
CID 24787409
2-methyl-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 131856193
4-oxo-1-[(1R)-1-phenylethyl]piperidine-2-carboxylic acid
CID 54593505

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-one?
The IUPAC name of (1S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-one (CID 10703897) is (1S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-one.
What is the SMILES notation for (1S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-one?
The canonical SMILES for (1S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-one is C[C@H](c1ccccc1)N1C[C@H]2CC(=O)[C@@H]1C2.
What is the InChIKey of (1S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-one?
The InChIKey is BDNQMTPMUBTBHL-WZRBSPASSA-N. The full InChI is InChI=1S/C14H17NO/c1-10(12-5-3-2-4-6-12)15-9-11-7-13(15)14(16)8-11/h2-6,10-11,13H,7-9H2,1H3/t10-,11-,13+/m1/s1.
What are the key properties of (1S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-one?
(1S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-one has a molecular weight of 215.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-one is sourced from PubChem (CID 10703897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).