(5S)-3-(1,3-benzodioxol-5-yl)-5-propan-2-yl-5-prop-2-enylimidazolidine-2,4-dione

C16H18N2O4 — CID 154871148

IUPAC(5S)-3-(1,3-benzodioxol-5-yl)-5-propan-2-yl-5-prop-2-enylimidazolidine-2,4-dione
SMILESC=CC[C@@]1(C(C)C)NC(=O)N(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C16H18N2O4/c1-4-7-16(10(2)3)14(19)18(15(20)17-16)11-5-6-12-13(8-11)22-9-21-12/h4-6,8,10H,1,7,9H2,2-3H3,(H,17,20)/t16-/m0/s1
InChIKeyMJDLIBQKJXPYST-INIZCTEOSA-N
MW302.33 g/mol
LogP2.44
Rot. Bonds4

About (5S)-3-(1,3-benzodioxol-5-yl)-5-propan-2-yl-5-prop-2-enylimidazolidine-2,4-dione

(5S)-3-(1,3-benzodioxol-5-yl)-5-propan-2-yl-5-prop-2-enylimidazolidine-2,4-dione (PubChem CID 154871148) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (5S)-3-(1,3-benzodioxol-5-yl)-5-propan-2-yl-5-prop-2-enylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-(1,3-benzodioxol-5-yl)-5-propan-2-yl-5-prop-2-enylimidazolidine-2,4-dione
PubChem CID154871148
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(5S)-3-(1,3-benzodioxol-5-yl)-5-propan-2-yl-5-prop-2-enylimidazolidine-2,4-dione
SMILESC=CC[C@@]1(C(C)C)NC(=O)N(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C16H18N2O4/c1-4-7-16(10(2)3)14(19)18(15(20)17-16)11-5-6-12-13(8-11)22-9-21-12/h4-6,8,10H,1,7,9H2,2-3H3,(H,17,20)/t16-/m0/s1
InChIKeyMJDLIBQKJXPYST-INIZCTEOSA-N
XLogP2.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1,3-benzodioxol-5-yl)-5-propan-2-yl-5-prop-2-enylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-(1,3-benzodioxol-5-yl)-5-propan-2-yl-5-prop-2-enylimidazolidine-2,4-dione (CID 154871148) is (5S)-3-(1,3-benzodioxol-5-yl)-5-propan-2-yl-5-prop-2-enylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-(1,3-benzodioxol-5-yl)-5-propan-2-yl-5-prop-2-enylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-(1,3-benzodioxol-5-yl)-5-propan-2-yl-5-prop-2-enylimidazolidine-2,4-dione is C=CC[C@@]1(C(C)C)NC(=O)N(c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (5S)-3-(1,3-benzodioxol-5-yl)-5-propan-2-yl-5-prop-2-enylimidazolidine-2,4-dione?
The InChIKey is MJDLIBQKJXPYST-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-4-7-16(10(2)3)14(19)18(15(20)17-16)11-5-6-12-13(8-11)22-9-21-12/h4-6,8,10H,1,7,9H2,2-3H3,(H,17,20)/t16-/m0/s1.
What are the key properties of (5S)-3-(1,3-benzodioxol-5-yl)-5-propan-2-yl-5-prop-2-enylimidazolidine-2,4-dione?
(5S)-3-(1,3-benzodioxol-5-yl)-5-propan-2-yl-5-prop-2-enylimidazolidine-2,4-dione has a molecular weight of 302.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(1,3-benzodioxol-5-yl)-5-propan-2-yl-5-prop-2-enylimidazolidine-2,4-dione is sourced from PubChem (CID 154871148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).