(S)-[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]-phenylmethanol

C20H23NO — CID 10957333

IUPAC(S)-[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]-phenylmethanol
SMILESO[C@@H](c1ccccc1)[C@H]1[C@@H]2CC[C@@H](C2)N1Cc1ccccc1
InChIInChI=1S/C20H23NO/c22-20(16-9-5-2-6-10-16)19-17-11-12-18(13-17)21(19)14-15-7-3-1-4-8-15/h1-10,17-20,22H,11-14H2/t17-,18+,19-,20+/m1/s1
InChIKeyMLWAVAXKKWLTEY-WCIQWLHISA-N
MW293.41 g/mol
LogP3.77
Rot. Bonds4

About (S)-[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]-phenylmethanol

(S)-[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]-phenylmethanol (PubChem CID 10957333) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is (S)-[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]-phenylmethanol.

Molecular Properties

Compound Name(S)-[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]-phenylmethanol
PubChem CID10957333
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name(S)-[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]-phenylmethanol
SMILESO[C@@H](c1ccccc1)[C@H]1[C@@H]2CC[C@@H](C2)N1Cc1ccccc1
InChIInChI=1S/C20H23NO/c22-20(16-9-5-2-6-10-16)19-17-11-12-18(13-17)21(19)14-15-7-3-1-4-8-15/h1-10,17-20,22H,11-14H2/t17-,18+,19-,20+/m1/s1
InChIKeyMLWAVAXKKWLTEY-WCIQWLHISA-N
XLogP3.77
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 164554356
[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]methanol
CID 98113722
(1S,3R,4R)-2-benzyl-3-(phenylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane
CID 102413196
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 11043017
8-benzyl-3-ethyl-8-azabicyclo[3.2.1]octane
CID 123647586
(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-amine
CID 12832104
2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid;hydrochloride
CID 70510965
8-benzyl-3-phenyl-8-azabicyclo[3.2.1]octane
CID 154275315
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methylhydroxylamine
CID 143720504
(R)-[(2R,3aR,6aR)-1-[2-[(2R,3aR,6aR)-2-[(R)-hydroxy(phenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-phenylmethanol
CID 100992937
(1-benzylpiperidin-2-yl)-phenylmethanol
CID 14816704

Frequently Asked Questions

What is the IUPAC name of (S)-[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]-phenylmethanol?
The IUPAC name of (S)-[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]-phenylmethanol (CID 10957333) is (S)-[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]-phenylmethanol.
What is the SMILES notation for (S)-[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]-phenylmethanol?
The canonical SMILES for (S)-[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]-phenylmethanol is O[C@@H](c1ccccc1)[C@H]1[C@@H]2CC[C@@H](C2)N1Cc1ccccc1.
What is the InChIKey of (S)-[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]-phenylmethanol?
The InChIKey is MLWAVAXKKWLTEY-WCIQWLHISA-N. The full InChI is InChI=1S/C20H23NO/c22-20(16-9-5-2-6-10-16)19-17-11-12-18(13-17)21(19)14-15-7-3-1-4-8-15/h1-10,17-20,22H,11-14H2/t17-,18+,19-,20+/m1/s1.
What are the key properties of (S)-[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]-phenylmethanol?
(S)-[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]-phenylmethanol has a molecular weight of 293.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]-phenylmethanol is sourced from PubChem (CID 10957333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).