2-(butylamino)butyl oxolane-2-carboxylate

C13H25NO3 — CID 82532215

IUPAC2-(butylamino)butyl oxolane-2-carboxylate
SMILESCCCCNC(CC)COC(=O)C1CCCO1
InChIInChI=1S/C13H25NO3/c1-3-5-8-14-11(4-2)10-17-13(15)12-7-6-9-16-12/h11-12,14H,3-10H2,1-2H3
InChIKeyXWPPISHBLYTJGO-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.88
Rot. Bonds8

About 2-(butylamino)butyl oxolane-2-carboxylate

2-(butylamino)butyl oxolane-2-carboxylate (PubChem CID 82532215) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(butylamino)butyl oxolane-2-carboxylate.

Molecular Properties

Compound Name2-(butylamino)butyl oxolane-2-carboxylate
PubChem CID82532215
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-(butylamino)butyl oxolane-2-carboxylate
SMILESCCCCNC(CC)COC(=O)C1CCCO1
InChIInChI=1S/C13H25NO3/c1-3-5-8-14-11(4-2)10-17-13(15)12-7-6-9-16-12/h11-12,14H,3-10H2,1-2H3
InChIKeyXWPPISHBLYTJGO-UHFFFAOYSA-N
XLogP1.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(propylamino)propyl oxolane-2-carboxylate
CID 82532736
2-(propylamino)ethyl oxolane-2-carboxylate
CID 82532815
butan-2-yl oxolane-2-carboxylate
CID 134916565
(2R)-N-pentyloxolane-2-carboxamide
CID 146504537
1-(propylamino)propan-2-yl oxolane-2-carboxylate
CID 82532677
hexane;methanol;oxolane-2-carboxylic acid
CID 70354682
prop-2-enyl (2S)-oxolane-2-carboxylate
CID 93497313
2-(butylamino)butyl furan-2-carboxylate
CID 82532214
(2R)-N-(6-methylheptan-3-yl)oxolane-2-carboxamide
CID 163590521
(2S)-N-ethoxyoxolane-2-carboxamide
CID 103872070
ethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate
CID 65328489
N,N-dibutyloxolane-2-carboxamide
CID 3414196

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)butyl oxolane-2-carboxylate?
The IUPAC name of 2-(butylamino)butyl oxolane-2-carboxylate (CID 82532215) is 2-(butylamino)butyl oxolane-2-carboxylate.
What is the SMILES notation for 2-(butylamino)butyl oxolane-2-carboxylate?
The canonical SMILES for 2-(butylamino)butyl oxolane-2-carboxylate is CCCCNC(CC)COC(=O)C1CCCO1.
What is the InChIKey of 2-(butylamino)butyl oxolane-2-carboxylate?
The InChIKey is XWPPISHBLYTJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-5-8-14-11(4-2)10-17-13(15)12-7-6-9-16-12/h11-12,14H,3-10H2,1-2H3.
What are the key properties of 2-(butylamino)butyl oxolane-2-carboxylate?
2-(butylamino)butyl oxolane-2-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)butyl oxolane-2-carboxylate is sourced from PubChem (CID 82532215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).