(3S,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one

C14H17NO2 — CID 11020724

IUPAC(3S,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one
SMILESC=CC[C@@H]1C(=O)OC[C@H]1NCc1ccccc1
InChIInChI=1S/C14H17NO2/c1-2-6-12-13(10-17-14(12)16)15-9-11-7-4-3-5-8-11/h2-5,7-8,12-13,15H,1,6,9-10H2/t12-,13+/m0/s1
InChIKeyYHBUFSVMAUABHW-QWHCGFSZSA-N
MW231.30 g/mol
LogP1.89
Rot. Bonds5

About (3S,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one

(3S,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one (PubChem CID 11020724) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (3S,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one
PubChem CID11020724
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(3S,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one
SMILESC=CC[C@@H]1C(=O)OC[C@H]1NCc1ccccc1
InChIInChI=1S/C14H17NO2/c1-2-6-12-13(10-17-14(12)16)15-9-11-7-4-3-5-8-11/h2-5,7-8,12-13,15H,1,6,9-10H2/t12-,13+/m0/s1
InChIKeyYHBUFSVMAUABHW-QWHCGFSZSA-N
XLogP1.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
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,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one?
The IUPAC name of (3S,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one (CID 11020724) is (3S,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one.
What is the SMILES notation for (3S,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one?
The canonical SMILES for (3S,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one is C=CC[C@@H]1C(=O)OC[C@H]1NCc1ccccc1.
What is the InChIKey of (3S,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one?
The InChIKey is YHBUFSVMAUABHW-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-6-12-13(10-17-14(12)16)15-9-11-7-4-3-5-8-11/h2-5,7-8,12-13,15H,1,6,9-10H2/t12-,13+/m0/s1.
What are the key properties of (3S,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one?
(3S,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one has a molecular weight of 231.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one is sourced from PubChem (CID 11020724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).