4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid

C14H24N2O5 — CID 106528159

IUPAC4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid
SMILESO=C(NCCCC1CCCO1)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H24N2O5/c17-12(18)14(5-9-20-10-6-14)16-13(19)15-7-1-3-11-4-2-8-21-11/h11H,1-10H2,(H,17,18)(H2,15,16,19)
InChIKeyCKPWRNOGRFFLDK-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.88
Rot. Bonds6

About 4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid

4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid (PubChem CID 106528159) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid
PubChem CID106528159
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid
SMILESO=C(NCCCC1CCCO1)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H24N2O5/c17-12(18)14(5-9-20-10-6-14)16-13(19)15-7-1-3-11-4-2-8-21-11/h11H,1-10H2,(H,17,18)(H2,15,16,19)
InChIKeyCKPWRNOGRFFLDK-UHFFFAOYSA-N
XLogP0.88
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(oxan-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81162688
4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid
CID 82943940
4-(cyclopentylmethylcarbamoylamino)oxane-4-carboxylic acid
CID 115292855
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid
CID 115293281
4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid
CID 115521401
2-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]propanoic acid
CID 65158999
3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid
CID 122009972
1-[2-(oxolan-2-yl)ethylamino]cyclobutane-1-carboxylic acid
CID 81167545
3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid
CID 65159095
3-[3-(methylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
CID 64893261
2-cyclopropyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]propanoic acid
CID 65159046
4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid
CID 115293086

Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid (CID 106528159) is 4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid is O=C(NCCCC1CCCO1)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid?
The InChIKey is CKPWRNOGRFFLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5/c17-12(18)14(5-9-20-10-6-14)16-13(19)15-7-1-3-11-4-2-8-21-11/h11H,1-10H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid?
4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxolan-2-yl)propylcarbamoylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 106528159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).