(3S,4S)-1-propan-2-ylazepane-3,4-diol

C9H19NO2 — CID 166157364

IUPAC(3S,4S)-1-propan-2-ylazepane-3,4-diol
SMILESCC(C)N1CCC[C@H](O)[C@@H](O)C1
InChIInChI=1S/C9H19NO2/c1-7(2)10-5-3-4-8(11)9(12)6-10/h7-9,11-12H,3-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyVXZMNIZMEIDBON-IUCAKERBSA-N
MW173.26 g/mol
LogP0.21
Rot. Bonds1

About (3S,4S)-1-propan-2-ylazepane-3,4-diol

(3S,4S)-1-propan-2-ylazepane-3,4-diol (PubChem CID 166157364) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (3S,4S)-1-propan-2-ylazepane-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-propan-2-ylazepane-3,4-diol
PubChem CID166157364
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(3S,4S)-1-propan-2-ylazepane-3,4-diol
SMILESCC(C)N1CCC[C@H](O)[C@@H](O)C1
InChIInChI=1S/C9H19NO2/c1-7(2)10-5-3-4-8(11)9(12)6-10/h7-9,11-12H,3-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyVXZMNIZMEIDBON-IUCAKERBSA-N
XLogP0.21
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

fluoromethane;1-propan-2-ylpiperidin-3-ol
CID 176976990
(3R)-1-propan-2-ylazepan-3-ol
CID 162493716
(3R,4S)-1,4-di(propan-2-yl)piperidin-3-ol
CID 155636797
acetonitrile;1-propan-2-ylpiperidin-3-ol
CID 144865621
[(3R)-1-propan-2-ylpiperidin-3-yl]methanol
CID 26722498
(3S)-1-propan-2-ylpyrrolidin-3-ol
CID 45087375
(3S,4S)-4-(hydroxymethyl)-1-propan-2-ylpiperidin-3-ol
CID 166157415
methanol;3-methoxy-1-propan-2-ylpiperidine
CID 172576314
4-(aminomethyl)-1-propan-2-ylpiperidin-3-ol
CID 83846266
(3R)-1-propan-2-ylpiperidine-3-carboxamide
CID 58431105
(3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile
CID 177091434
1-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)piperidine
CID 171743044

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-propan-2-ylazepane-3,4-diol?
The IUPAC name of (3S,4S)-1-propan-2-ylazepane-3,4-diol (CID 166157364) is (3S,4S)-1-propan-2-ylazepane-3,4-diol.
What is the SMILES notation for (3S,4S)-1-propan-2-ylazepane-3,4-diol?
The canonical SMILES for (3S,4S)-1-propan-2-ylazepane-3,4-diol is CC(C)N1CCC[C@H](O)[C@@H](O)C1.
What is the InChIKey of (3S,4S)-1-propan-2-ylazepane-3,4-diol?
The InChIKey is VXZMNIZMEIDBON-IUCAKERBSA-N. The full InChI is InChI=1S/C9H19NO2/c1-7(2)10-5-3-4-8(11)9(12)6-10/h7-9,11-12H,3-6H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (3S,4S)-1-propan-2-ylazepane-3,4-diol?
(3S,4S)-1-propan-2-ylazepane-3,4-diol has a molecular weight of 173.26 g/mol, XLogP of 0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-propan-2-ylazepane-3,4-diol is sourced from PubChem (CID 166157364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).