2-methylidenebutanoic acid;pyrrolidin-2-one

C9H15NO3 — CID 19611974

IUPAC2-methylidenebutanoic acid;pyrrolidin-2-one
SMILESC=C(CC)C(=O)O.O=C1CCCN1
InChIInChI=1S/C5H8O2.C4H7NO/c1-3-4(2)5(6)7;6-4-2-1-3-5-4/h2-3H2,1H3,(H,6,7);1-3H2,(H,5,6)
InChIKeyATLQUKBFDKDTGH-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.93
Rot. Bonds2

About 2-methylidenebutanoic acid;pyrrolidin-2-one

2-methylidenebutanoic acid;pyrrolidin-2-one (PubChem CID 19611974) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-methylidenebutanoic acid;pyrrolidin-2-one.

Molecular Properties

Compound Name2-methylidenebutanoic acid;pyrrolidin-2-one
PubChem CID19611974
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-methylidenebutanoic acid;pyrrolidin-2-one
SMILESC=C(CC)C(=O)O.O=C1CCCN1
InChIInChI=1S/C5H8O2.C4H7NO/c1-3-4(2)5(6)7;6-4-2-1-3-5-4/h2-3H2,1H3,(H,6,7);1-3H2,(H,5,6)
InChIKeyATLQUKBFDKDTGH-UHFFFAOYSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid
CID 155467744
1,1,1,3,3,3-Hexafluoropropane;2-methylprop-2-enoic acid;pyrrolidin-2-one
CID 159858111
2-Methylidene-4-(propylamino)butanoic acid
CID 18513345
4-[(2-Methylacryloyl)amino]butanoic acid
CID 18798151
2-Methylprop-2-enoic acid;pyrrolidin-2-one
CID 19782926
4-(Butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid
CID 19890480
4-(Butylamino)-2-methylidene-4-oxobutanoic acid
CID 20344492
2-[(2-Oxopyrrolidin-1-yl)methylidene]butanoic acid
CID 20981419
2-Methylidene-4-(prop-2-enoylamino)butanoic acid
CID 21652522
2-Methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 22053966
4-(Ethylamino)-2-methylidenebutanoic acid
CID 23065076
2-Methylidene-4-(2-oxopyrrolidin-1-yl)butanoic acid
CID 23205520

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanoic acid;pyrrolidin-2-one?
The IUPAC name of 2-methylidenebutanoic acid;pyrrolidin-2-one (CID 19611974) is 2-methylidenebutanoic acid;pyrrolidin-2-one.
What is the SMILES notation for 2-methylidenebutanoic acid;pyrrolidin-2-one?
The canonical SMILES for 2-methylidenebutanoic acid;pyrrolidin-2-one is C=C(CC)C(=O)O.O=C1CCCN1.
What is the InChIKey of 2-methylidenebutanoic acid;pyrrolidin-2-one?
The InChIKey is ATLQUKBFDKDTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H7NO/c1-3-4(2)5(6)7;6-4-2-1-3-5-4/h2-3H2,1H3,(H,6,7);1-3H2,(H,5,6).
What are the key properties of 2-methylidenebutanoic acid;pyrrolidin-2-one?
2-methylidenebutanoic acid;pyrrolidin-2-one has a molecular weight of 185.22 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanoic acid;pyrrolidin-2-one is sourced from PubChem (CID 19611974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).