(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol

C13H19NO4 — CID 10824756

IUPAC(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
SMILESO[C@H]1[C@H](O)[C@@H](O)CN(Cc2ccccc2)C[C@@H]1O
InChIInChI=1S/C13H19NO4/c15-10-7-14(6-9-4-2-1-3-5-9)8-11(16)13(18)12(10)17/h1-5,10-13,15-18H,6-8H2/t10-,11-,12+,13+/m0/s1
InChIKeyBNKDZUBTWKOJBR-WUHRBBMRSA-N
MW253.30 g/mol
LogP-1.05
Rot. Bonds2

About (3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol

(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol (PubChem CID 10824756) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol.

Molecular Properties

Compound Name(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
PubChem CID10824756
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
SMILESO[C@H]1[C@H](O)[C@@H](O)CN(Cc2ccccc2)C[C@@H]1O
InChIInChI=1S/C13H19NO4/c15-10-7-14(6-9-4-2-1-3-5-9)8-11(16)13(18)12(10)17/h1-5,10-13,15-18H,6-8H2/t10-,11-,12+,13+/m0/s1
InChIKeyBNKDZUBTWKOJBR-WUHRBBMRSA-N
XLogP-1.05
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3R,4R)-1-benzyl-5-(difluoromethyl)piperidine-3,4-diol
CID 126703574
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
(3S,4S,5S)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline
CID 70297572
(3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline
CID 70294835
(1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol
CID 98010122
(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-phenylphenyl)methyl]piperidine-3,4-diol
CID 67508584
1-benzyl-4-(4-hydroxyphenyl)piperidine-3,5-diol
CID 22127210

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol?
The IUPAC name of (3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol (CID 10824756) is (3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol.
What is the SMILES notation for (3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol?
The canonical SMILES for (3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol is O[C@H]1[C@H](O)[C@@H](O)CN(Cc2ccccc2)C[C@@H]1O.
What is the InChIKey of (3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol?
The InChIKey is BNKDZUBTWKOJBR-WUHRBBMRSA-N. The full InChI is InChI=1S/C13H19NO4/c15-10-7-14(6-9-4-2-1-3-5-9)8-11(16)13(18)12(10)17/h1-5,10-13,15-18H,6-8H2/t10-,11-,12+,13+/m0/s1.
What are the key properties of (3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol?
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol has a molecular weight of 253.30 g/mol, XLogP of -1.05, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol is sourced from PubChem (CID 10824756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).