CID 150495968

C12H15NO4 — CID 150495968

IUPAC—
SMILESCC(C)(C)OC(=O)N1C(=C=O)C2CC(=O)C1C2
InChIInChI=1S/C12H15NO4/c1-12(2,3)17-11(16)13-8-4-7(5-10(8)15)9(13)6-14/h7-8H,4-5H2,1-3H3
InChIKeyHWUIZAPZQKBUHL-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.30
Rot. Bonds

About CID 150495968

CID 150495968 (PubChem CID 150495968) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol.

Molecular Properties

Compound NameCID 150495968
PubChem CID150495968
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1C(=C=O)C2CC(=O)C1C2
InChIInChI=1S/C12H15NO4/c1-12(2,3)17-11(16)13-8-4-7(5-10(8)15)9(13)6-14/h7-8H,4-5H2,1-3H3
InChIKeyHWUIZAPZQKBUHL-UHFFFAOYSA-N
XLogP1.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-methyl-6-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
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tert-butyl (3R,5R)-3-hydroxy-5-methyl-2-oxopyrrolidine-1-carboxylate
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ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
CID 101100447
tert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate
CID 101410913
tert-butyl (2S,4R)-4-hydroxy-2-methyl-6-oxopiperidine-1-carboxylate
CID 102357347
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 97009666
tert-butyl 2-(aminomethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 72974214

Frequently Asked Questions

What is the IUPAC name of CID 150495968?
The IUPAC name of CID 150495968 (CID 150495968) is not available.
What is the SMILES notation for CID 150495968?
The canonical SMILES for CID 150495968 is CC(C)(C)OC(=O)N1C(=C=O)C2CC(=O)C1C2.
What is the InChIKey of CID 150495968?
The InChIKey is HWUIZAPZQKBUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(2,3)17-11(16)13-8-4-7(5-10(8)15)9(13)6-14/h7-8H,4-5H2,1-3H3.
What are the key properties of CID 150495968?
CID 150495968 has a molecular weight of 237.25 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 150495968 is sourced from PubChem (CID 150495968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).