(3S)-4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol

C7H13NO2 — CID 54131052

IUPAC(3S)-4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol
SMILESNC1CC=CCOC[C@H]1O
InChIInChI=1S/C7H13NO2/c8-6-3-1-2-4-10-5-7(6)9/h1-2,6-7,9H,3-5,8H2/t6?,7-/m1/s1
InChIKeyNUKGOYMBUAHETK-COBSHVIPSA-N
MW143.19 g/mol
LogP-0.35
Rot. Bonds

About (3S)-4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol

(3S)-4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol (PubChem CID 54131052) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is (3S)-4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol.

Molecular Properties

Compound Name(3S)-4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol
PubChem CID54131052
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name(3S)-4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol
SMILESNC1CC=CCOC[C@H]1O
InChIInChI=1S/C7H13NO2/c8-6-3-1-2-4-10-5-7(6)9/h1-2,6-7,9H,3-5,8H2/t6?,7-/m1/s1
InChIKeyNUKGOYMBUAHETK-COBSHVIPSA-N
XLogP-0.35
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol?
The IUPAC name of (3S)-4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol (CID 54131052) is (3S)-4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol.
What is the SMILES notation for (3S)-4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol?
The canonical SMILES for (3S)-4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol is NC1CC=CCOC[C@H]1O.
What is the InChIKey of (3S)-4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol?
The InChIKey is NUKGOYMBUAHETK-COBSHVIPSA-N. The full InChI is InChI=1S/C7H13NO2/c8-6-3-1-2-4-10-5-7(6)9/h1-2,6-7,9H,3-5,8H2/t6?,7-/m1/s1.
What are the key properties of (3S)-4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol?
(3S)-4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol has a molecular weight of 143.19 g/mol, XLogP of -0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol is sourced from PubChem (CID 54131052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).