1-(oxan-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid

C12H20N2O4 — CID 81162688

IUPAC1-(oxan-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid
SMILESO=C(NCC1CCCCO1)NC1(C(=O)O)CCC1
InChIInChI=1S/C12H20N2O4/c15-10(16)12(5-3-6-12)14-11(17)13-8-9-4-1-2-7-18-9/h9H,1-8H2,(H,15,16)(H2,13,14,17)
InChIKeyXTDCHIUYGSXWKO-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.86
Rot. Bonds4

About 1-(oxan-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid

1-(oxan-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid (PubChem CID 81162688) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-(oxan-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid
PubChem CID81162688
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-(oxan-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid
SMILESO=C(NCC1CCCCO1)NC1(C(=O)O)CCC1
InChIInChI=1S/C12H20N2O4/c15-10(16)12(5-3-6-12)14-11(17)13-8-9-4-1-2-7-18-9/h9H,1-8H2,(H,15,16)(H2,13,14,17)
InChIKeyXTDCHIUYGSXWKO-UHFFFAOYSA-N
XLogP0.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(oxan-2-yl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81158596
4-(cyclopentylmethylcarbamoylamino)oxane-4-carboxylic acid
CID 115292855
1-[(5,5-dimethyloxolan-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 116520999
1-[1-(2-hydroxyethyl)cyclobutyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 96538281
4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid
CID 106528159
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81155836
1-(benzylcarbamoylamino)-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide
CID 7441648
1-(oxolan-2-ylmethyl)-3-(1-phenylcyclopentyl)urea
CID 110676481
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354
1-[2-(oxolan-2-yl)ethylamino]cyclobutane-1-carboxylic acid
CID 81167545
1-[(3-methylcyclopentyl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 107414521
2,2-dimethyl-3-(oxan-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835049

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(oxan-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid (CID 81162688) is 1-(oxan-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(oxan-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(oxan-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid is O=C(NCC1CCCCO1)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-(oxan-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid?
The InChIKey is XTDCHIUYGSXWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c15-10(16)12(5-3-6-12)14-11(17)13-8-9-4-1-2-7-18-9/h9H,1-8H2,(H,15,16)(H2,13,14,17).
What are the key properties of 1-(oxan-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid?
1-(oxan-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81162688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).