azetidine-1-carboxylic acid;3,3-dimethylbutanal

C10H19NO3 — CID 160638257

IUPACazetidine-1-carboxylic acid;3,3-dimethylbutanal
SMILESCC(C)(C)CC=O.O=C(O)N1CCC1
InChIInChI=1S/C6H12O.C4H7NO2/c1-6(2,3)4-5-7;6-4(7)5-2-1-3-5/h5H,4H2,1-3H3;1-3H2,(H,6,7)
InChIKeyRIVCRAYVGUKSAV-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.99
Rot. Bonds1

About azetidine-1-carboxylic acid;3,3-dimethylbutanal

azetidine-1-carboxylic acid;3,3-dimethylbutanal (PubChem CID 160638257) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is azetidine-1-carboxylic acid;3,3-dimethylbutanal.

Molecular Properties

Compound Nameazetidine-1-carboxylic acid;3,3-dimethylbutanal
PubChem CID160638257
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Nameazetidine-1-carboxylic acid;3,3-dimethylbutanal
SMILESCC(C)(C)CC=O.O=C(O)N1CCC1
InChIInChI=1S/C6H12O.C4H7NO2/c1-6(2,3)4-5-7;6-4(7)5-2-1-3-5/h5H,4H2,1-3H3;1-3H2,(H,6,7)
InChIKeyRIVCRAYVGUKSAV-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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acetaldehyde;1-pyrrolidin-1-ylethanone
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3-methyl-3-piperidin-1-ylbutanal
CID 102486553
4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxylic acid
CID 67493123
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
1-piperidin-1-ylethanone;propanal
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1,4-dioxane;pyrrolidine-1-carboxylic acid
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1,5-diazocane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of azetidine-1-carboxylic acid;3,3-dimethylbutanal?
The IUPAC name of azetidine-1-carboxylic acid;3,3-dimethylbutanal (CID 160638257) is azetidine-1-carboxylic acid;3,3-dimethylbutanal.
What is the SMILES notation for azetidine-1-carboxylic acid;3,3-dimethylbutanal?
The canonical SMILES for azetidine-1-carboxylic acid;3,3-dimethylbutanal is CC(C)(C)CC=O.O=C(O)N1CCC1.
What is the InChIKey of azetidine-1-carboxylic acid;3,3-dimethylbutanal?
The InChIKey is RIVCRAYVGUKSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C4H7NO2/c1-6(2,3)4-5-7;6-4(7)5-2-1-3-5/h5H,4H2,1-3H3;1-3H2,(H,6,7).
What are the key properties of azetidine-1-carboxylic acid;3,3-dimethylbutanal?
azetidine-1-carboxylic acid;3,3-dimethylbutanal has a molecular weight of 201.27 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine-1-carboxylic acid;3,3-dimethylbutanal is sourced from PubChem (CID 160638257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).