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

C14H19NO3 — CID 134860227

IUPAC(3R,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-/m0/s1
InChIKeyJSSOBYMJFMSWPQ-IHRRRGAJSA-N
MW249.31 g/mol
LogP1.06
Rot. Bonds5

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

(3R,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol (PubChem CID 134860227) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3R,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol.

Molecular Properties

Compound Name(3R,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol
PubChem CID134860227
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3R,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-/m0/s1
InChIKeyJSSOBYMJFMSWPQ-IHRRRGAJSA-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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Related Compounds

(5RS,6SR)-2,2-dimethyl-6-{[(1S)-1-phenylethyl]amino}-1,3-dioxepan-5-ol
CID 58158434
(2R,3S,4S,5R)-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585224
(2R,3S,4S,5R)-2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585241
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(3-hydroxy-1-phenylpropyl)amino]methyl]oxolane-3,4-diol
CID 44585242
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol
CID 44585404
[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
CID 10858312
3-[(Benzylamino)methyl]-2-methyloxolan-3-ol
CID 86812318
(1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine
CID 11616876
(2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol
CID 134931243
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluoro-2-methylbut-2-en-1-amine
CID 135018026
(5R,6S)-2,2-dimethyl-6-[[(1R)-1-phenylethyl]amino]-1,3-dioxepan-5-ol
CID 9838194
(3R,4S)-4-(((S)-1-Phenylethyl)amino)tetrahydrofuran-3-ol
CID 59896143

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol?
The IUPAC name of (3R,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol (CID 134860227) is (3R,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol.
What is the SMILES notation for (3R,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol?
The canonical SMILES for (3R,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 (3R,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol?
The InChIKey is JSSOBYMJFMSWPQ-IHRRRGAJSA-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-/m0/s1.
What are the key properties of (3R,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol?
(3R,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 (3R,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol is sourced from PubChem (CID 134860227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).