(4S)-4-(benzylamino)-3,3-bis(prop-2-enyl)oxolan-2-one

C17H21NO2 — CID 10869400

IUPAC(4S)-4-(benzylamino)-3,3-bis(prop-2-enyl)oxolan-2-one
SMILESC=CCC1(CC=C)C(=O)OC[C@H]1NCc1ccccc1
InChIInChI=1S/C17H21NO2/c1-3-10-17(11-4-2)15(13-20-16(17)19)18-12-14-8-6-5-7-9-14/h3-9,15,18H,1-2,10-13H2/t15-/m1/s1
InChIKeyXZMFDOKRMTYFNG-OAHLLOKOSA-N
MW271.36 g/mol
LogP2.84
Rot. Bonds7

About (4S)-4-(benzylamino)-3,3-bis(prop-2-enyl)oxolan-2-one

(4S)-4-(benzylamino)-3,3-bis(prop-2-enyl)oxolan-2-one (PubChem CID 10869400) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (4S)-4-(benzylamino)-3,3-bis(prop-2-enyl)oxolan-2-one.

Molecular Properties

Compound Name(4S)-4-(benzylamino)-3,3-bis(prop-2-enyl)oxolan-2-one
PubChem CID10869400
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(4S)-4-(benzylamino)-3,3-bis(prop-2-enyl)oxolan-2-one
SMILESC=CCC1(CC=C)C(=O)OC[C@H]1NCc1ccccc1
InChIInChI=1S/C17H21NO2/c1-3-10-17(11-4-2)15(13-20-16(17)19)18-12-14-8-6-5-7-9-14/h3-9,15,18H,1-2,10-13H2/t15-/m1/s1
InChIKeyXZMFDOKRMTYFNG-OAHLLOKOSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.84
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 (4S)-4-(benzylamino)-3,3-bis(prop-2-enyl)oxolan-2-one?
The IUPAC name of (4S)-4-(benzylamino)-3,3-bis(prop-2-enyl)oxolan-2-one (CID 10869400) is (4S)-4-(benzylamino)-3,3-bis(prop-2-enyl)oxolan-2-one.
What is the SMILES notation for (4S)-4-(benzylamino)-3,3-bis(prop-2-enyl)oxolan-2-one?
The canonical SMILES for (4S)-4-(benzylamino)-3,3-bis(prop-2-enyl)oxolan-2-one is C=CCC1(CC=C)C(=O)OC[C@H]1NCc1ccccc1.
What is the InChIKey of (4S)-4-(benzylamino)-3,3-bis(prop-2-enyl)oxolan-2-one?
The InChIKey is XZMFDOKRMTYFNG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21NO2/c1-3-10-17(11-4-2)15(13-20-16(17)19)18-12-14-8-6-5-7-9-14/h3-9,15,18H,1-2,10-13H2/t15-/m1/s1.
What are the key properties of (4S)-4-(benzylamino)-3,3-bis(prop-2-enyl)oxolan-2-one?
(4S)-4-(benzylamino)-3,3-bis(prop-2-enyl)oxolan-2-one has a molecular weight of 271.36 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(benzylamino)-3,3-bis(prop-2-enyl)oxolan-2-one is sourced from PubChem (CID 10869400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).