(3S,4R,5R,7R)-7-butylazepane-3,4,5-triol

C10H21NO3 — CID 52912443

IUPAC(3S,4R,5R,7R)-7-butylazepane-3,4,5-triol
SMILESCCCC[C@@H]1C[C@@H](O)[C@@H](O)[C@@H](O)CN1
InChIInChI=1S/C10H21NO3/c1-2-3-4-7-5-8(12)10(14)9(13)6-11-7/h7-14H,2-6H2,1H3/t7-,8-,9+,10-/m1/s1
InChIKeyYILLRCMJPMMNBI-DOLQZWNJSA-N
MW203.28 g/mol
LogP-0.38
Rot. Bonds3

About (3S,4R,5R,7R)-7-butylazepane-3,4,5-triol

(3S,4R,5R,7R)-7-butylazepane-3,4,5-triol (PubChem CID 52912443) has the molecular formula C10H21NO3 and a molecular weight of 203.28 g/mol. Its IUPAC name is (3S,4R,5R,7R)-7-butylazepane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4R,5R,7R)-7-butylazepane-3,4,5-triol
PubChem CID52912443
Molecular FormulaC10H21NO3
Molecular Weight203.28 g/mol
Exact Mass203.15
IUPAC Name(3S,4R,5R,7R)-7-butylazepane-3,4,5-triol
SMILESCCCC[C@@H]1C[C@@H](O)[C@@H](O)[C@@H](O)CN1
InChIInChI=1S/C10H21NO3/c1-2-3-4-7-5-8(12)10(14)9(13)6-11-7/h7-14H,2-6H2,1H3/t7-,8-,9+,10-/m1/s1
InChIKeyYILLRCMJPMMNBI-DOLQZWNJSA-N
XLogP-0.38
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,7R)-7-butylazepane-3,4,5-triol?
The IUPAC name of (3S,4R,5R,7R)-7-butylazepane-3,4,5-triol (CID 52912443) is (3S,4R,5R,7R)-7-butylazepane-3,4,5-triol.
What is the SMILES notation for (3S,4R,5R,7R)-7-butylazepane-3,4,5-triol?
The canonical SMILES for (3S,4R,5R,7R)-7-butylazepane-3,4,5-triol is CCCC[C@@H]1C[C@@H](O)[C@@H](O)[C@@H](O)CN1.
What is the InChIKey of (3S,4R,5R,7R)-7-butylazepane-3,4,5-triol?
The InChIKey is YILLRCMJPMMNBI-DOLQZWNJSA-N. The full InChI is InChI=1S/C10H21NO3/c1-2-3-4-7-5-8(12)10(14)9(13)6-11-7/h7-14H,2-6H2,1H3/t7-,8-,9+,10-/m1/s1.
What are the key properties of (3S,4R,5R,7R)-7-butylazepane-3,4,5-triol?
(3S,4R,5R,7R)-7-butylazepane-3,4,5-triol has a molecular weight of 203.28 g/mol, XLogP of -0.38, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,7R)-7-butylazepane-3,4,5-triol is sourced from PubChem (CID 52912443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).