(3S,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol

C14H19NO3 — CID 135039744

IUPAC(3S,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol
SMILESC=C[C@]1(OC)OC[C@@H](O)[C@@H]1NCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-3-14(17-2)13(12(16)10-18-14)15-9-11-7-5-4-6-8-11/h3-8,12-13,15-16H,1,9-10H2,2H3/t12-,13+,14+/m1/s1
InChIKeyJSSOBYMJFMSWPQ-RDBSUJKOSA-N
MW249.31 g/mol
LogP1.06
Rot. Bonds5

About (3S,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol

(3S,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol (PubChem CID 135039744) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3S,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol.

Molecular Properties

Compound Name(3S,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol
PubChem CID135039744
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3S,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol
SMILESC=C[C@]1(OC)OC[C@@H](O)[C@@H]1NCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-3-14(17-2)13(12(16)10-18-14)15-9-11-7-5-4-6-8-11/h3-8,12-13,15-16H,1,9-10H2,2H3/t12-,13+,14+/m1/s1
InChIKeyJSSOBYMJFMSWPQ-RDBSUJKOSA-N
XLogP1.06
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol?
The IUPAC name of (3S,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol (CID 135039744) is (3S,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol.
What is the SMILES notation for (3S,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol?
The canonical SMILES for (3S,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol is C=C[C@]1(OC)OC[C@@H](O)[C@@H]1NCc1ccccc1.
What is the InChIKey of (3S,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol?
The InChIKey is JSSOBYMJFMSWPQ-RDBSUJKOSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-14(17-2)13(12(16)10-18-14)15-9-11-7-5-4-6-8-11/h3-8,12-13,15-16H,1,9-10H2,2H3/t12-,13+,14+/m1/s1.
What are the key properties of (3S,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol?
(3S,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol has a molecular weight of 249.31 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol is sourced from PubChem (CID 135039744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).