(3S,5R)-5-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)oxolane-2,4-dione

C10H13NO3 — CID 7271889

IUPAC(3S,5R)-5-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)oxolane-2,4-dione
SMILESC=CC/N=C(\C)[C@@H]1C(=O)O[C@H](C)C1=O
InChIInChI=1S/C10H13NO3/c1-4-5-11-6(2)8-9(12)7(3)14-10(8)13/h4,7-8H,1,5H2,2-3H3/b11-6+/t7-,8+/m1/s1
InChIKeyIASADZXGUYPEBJ-GKTFBYNNSA-N
MW195.22 g/mol
LogP0.76
Rot. Bonds3

About (3S,5R)-5-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)oxolane-2,4-dione

(3S,5R)-5-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)oxolane-2,4-dione (PubChem CID 7271889) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (3S,5R)-5-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)oxolane-2,4-dione.

Molecular Properties

Compound Name(3S,5R)-5-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)oxolane-2,4-dione
PubChem CID7271889
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(3S,5R)-5-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)oxolane-2,4-dione
SMILESC=CC/N=C(\C)[C@@H]1C(=O)O[C@H](C)C1=O
InChIInChI=1S/C10H13NO3/c1-4-5-11-6(2)8-9(12)7(3)14-10(8)13/h4,7-8H,1,5H2,2-3H3/b11-6+/t7-,8+/m1/s1
InChIKeyIASADZXGUYPEBJ-GKTFBYNNSA-N
XLogP0.76
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione
CID 7307944
3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid
CID 68522917
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
2-carboxy-5-[1-[(3R,5S)-5-methyl-2,4-dioxooxolan-3-yl]ethenylamino]phenolate
CID 54706473
(5R)-2,5-dimethyl-1,3-dioxolan-4-one
CID 129027651
(3S,4S)-4-ethenyl-3-methyloxetan-2-one
CID 102065202
(NZ)-N-(2-prop-2-enyliminopentan-3-ylidene)hydroxylamine
CID 136888442
3-ethenyloxiran-2-one
CID 19389249
(5R)-3-(2-hydroxybut-3-enyl)-5-methyloxolan-2-one
CID 130736797

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)oxolane-2,4-dione?
The IUPAC name of (3S,5R)-5-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)oxolane-2,4-dione (CID 7271889) is (3S,5R)-5-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)oxolane-2,4-dione.
What is the SMILES notation for (3S,5R)-5-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)oxolane-2,4-dione?
The canonical SMILES for (3S,5R)-5-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)oxolane-2,4-dione is C=CC/N=C(\C)[C@@H]1C(=O)O[C@H](C)C1=O.
What is the InChIKey of (3S,5R)-5-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)oxolane-2,4-dione?
The InChIKey is IASADZXGUYPEBJ-GKTFBYNNSA-N. The full InChI is InChI=1S/C10H13NO3/c1-4-5-11-6(2)8-9(12)7(3)14-10(8)13/h4,7-8H,1,5H2,2-3H3/b11-6+/t7-,8+/m1/s1.
What are the key properties of (3S,5R)-5-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)oxolane-2,4-dione?
(3S,5R)-5-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)oxolane-2,4-dione has a molecular weight of 195.22 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)oxolane-2,4-dione is sourced from PubChem (CID 7271889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).