1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide

C15H27N3O3 — CID 172597996

IUPAC1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide
SMILESCCCC(=O)N1CCCC1C=O.CN1CCCC1C(N)=O
InChIInChI=1S/C9H15NO2.C6H12N2O/c1-2-4-9(12)10-6-3-5-8(10)7-11;1-8-4-2-3-5(8)6(7)9/h7-8H,2-6H2,1H3;5H,2-4H2,1H3,(H2,7,9)
InChIKeyZCAIYRCXQKFHDX-UHFFFAOYSA-N
MW297.40 g/mol
LogP0.54
Rot. Bonds4

About 1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide

1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide (PubChem CID 172597996) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide
PubChem CID172597996
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide
SMILESCCCC(=O)N1CCCC1C=O.CN1CCCC1C(N)=O
InChIInChI=1S/C9H15NO2.C6H12N2O/c1-2-4-9(12)10-6-3-5-8(10)7-11;1-8-4-2-3-5(8)6(7)9/h7-8H,2-6H2,1H3;5H,2-4H2,1H3,(H2,7,9)
InChIKeyZCAIYRCXQKFHDX-UHFFFAOYSA-N
XLogP0.54
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butanoylpyrrolidine-2-carbaldehyde
CID 19783440
(2S)-1-butanoylpyrrolidine-2-carboxamide;molecular hydrogen
CID 142833543
(2R)-1-(1-butanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 145005819
(2S)-1-methylpyrrolidine-2-carboxamide
CID 14245857
1-tetradecanoylpyrrolidine-2-carbaldehyde
CID 139473494
1-methylpyrrolidine-2-carboxamide;hydrochloride
CID 66716063
butanal;1-(1-butanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide;methanamine
CID 172598050
1-(2-aminopyrrolidin-1-yl)butan-1-one
CID 138613238
1-[2-(cyclopropylidenemethyl)pyrrolidin-1-yl]butan-1-one
CID 143611044
1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one
CID 89049382
ethane;1-methylpiperidine-2-carboxamide
CID 143592848
(2R)-1-propanoylpyrrolidine-2-carboxamide
CID 92979578

Frequently Asked Questions

What is the IUPAC name of 1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide (CID 172597996) is 1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide is CCCC(=O)N1CCCC1C=O.CN1CCCC1C(N)=O.
What is the InChIKey of 1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide?
The InChIKey is ZCAIYRCXQKFHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.C6H12N2O/c1-2-4-9(12)10-6-3-5-8(10)7-11;1-8-4-2-3-5(8)6(7)9/h7-8H,2-6H2,1H3;5H,2-4H2,1H3,(H2,7,9).
What are the key properties of 1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide?
1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide has a molecular weight of 297.40 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoylpyrrolidine-2-carbaldehyde;1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 172597996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).