3-[methyl(pentyl)carbamoyl]oxetane-3-carboxylic acid

C11H19NO4 — CID 115185056

IUPAC3-[methyl(pentyl)carbamoyl]oxetane-3-carboxylic acid
SMILESCCCCCN(C)C(=O)C1(C(=O)O)COC1
InChIInChI=1S/C11H19NO4/c1-3-4-5-6-12(2)9(13)11(10(14)15)7-16-8-11/h3-8H2,1-2H3,(H,14,15)
InChIKeyQIANRCJYKPLNHS-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.74
Rot. Bonds6

About 3-[methyl(pentyl)carbamoyl]oxetane-3-carboxylic acid

3-[methyl(pentyl)carbamoyl]oxetane-3-carboxylic acid (PubChem CID 115185056) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-[methyl(pentyl)carbamoyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(pentyl)carbamoyl]oxetane-3-carboxylic acid
PubChem CID115185056
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-[methyl(pentyl)carbamoyl]oxetane-3-carboxylic acid
SMILESCCCCCN(C)C(=O)C1(C(=O)O)COC1
InChIInChI=1S/C11H19NO4/c1-3-4-5-6-12(2)9(13)11(10(14)15)7-16-8-11/h3-8H2,1-2H3,(H,14,15)
InChIKeyQIANRCJYKPLNHS-UHFFFAOYSA-N
XLogP0.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl(methyl)carbamic acid
CID 15173799
1-[[methyl(pentyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 61197210
3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid
CID 115185022
carbonic acid;N,N-dimethyldecan-1-amine
CID 174565539
3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid
CID 115185011
1-[3-methoxypropyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62985662
1-N'-butyl-1-N'-methyl-1-N-propylcyclopropane-1,1-dicarboxamide
CID 108970270
N-decyl-N-methylacetamide
CID 22114742
CID 87839414
CID 87839414
1-[2-[methyl(pentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43437254
1-[butyl(ethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62097468
3-[[butyl(methyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 64889094

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pentyl)carbamoyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[methyl(pentyl)carbamoyl]oxetane-3-carboxylic acid (CID 115185056) is 3-[methyl(pentyl)carbamoyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[methyl(pentyl)carbamoyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[methyl(pentyl)carbamoyl]oxetane-3-carboxylic acid is CCCCCN(C)C(=O)C1(C(=O)O)COC1.
What is the InChIKey of 3-[methyl(pentyl)carbamoyl]oxetane-3-carboxylic acid?
The InChIKey is QIANRCJYKPLNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-3-4-5-6-12(2)9(13)11(10(14)15)7-16-8-11/h3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[methyl(pentyl)carbamoyl]oxetane-3-carboxylic acid?
3-[methyl(pentyl)carbamoyl]oxetane-3-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pentyl)carbamoyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115185056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).