oxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate

C12H21NO4 — CID 113310259

IUPACoxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate
SMILESNCC1(C(=O)OCC2CCCO2)CCOCC1
InChIInChI=1S/C12H21NO4/c13-9-12(3-6-15-7-4-12)11(14)17-8-10-2-1-5-16-10/h10H,1-9,13H2
InChIKeyUIWLQGZVDYSQLX-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.46
Rot. Bonds4

About oxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate

oxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate (PubChem CID 113310259) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate
PubChem CID113310259
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameoxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate
SMILESNCC1(C(=O)OCC2CCCO2)CCOCC1
InChIInChI=1S/C12H21NO4/c13-9-12(3-6-15-7-4-12)11(14)17-8-10-2-1-5-16-10/h10H,1-9,13H2
InChIKeyUIWLQGZVDYSQLX-UHFFFAOYSA-N
XLogP0.46
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

oxan-2-ylmethyl 1-(aminomethyl)cycloheptane-1-carboxylate
CID 115444618
oxan-4-ylmethyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 113309279
4-(aminomethyl)-N-ethyl-N-(oxolan-2-ylmethyl)oxane-4-carboxamide;hydrochloride
CID 120927937
4-(aminomethyl)-N-methyl-N-(oxolan-2-ylmethyl)oxane-4-carboxamide;hydrochloride
CID 120922145
oxolan-2-ylmethyl 3-aminopropanoate
CID 22321347
(2-methylcyclohexyl) 4-(aminomethyl)oxane-4-carboxylate
CID 115440228
4-(aminomethyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]oxane-4-carboxamide
CID 120922863
oxolan-3-ylmethyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433872
2-(2-methoxyethoxy)ethyl 4-(aminomethyl)oxane-4-carboxylate
CID 104563587
2-oxo-2-(oxolan-2-ylmethoxy)acetic acid
CID 154107225
oxan-2-ylmethyl 3-aminopropanoate
CID 61279646
4-(oxan-2-ylmethoxy)oxane-4-carboxylic acid
CID 114994237

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate (CID 113310259) is oxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate is NCC1(C(=O)OCC2CCCO2)CCOCC1.
What is the InChIKey of oxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate?
The InChIKey is UIWLQGZVDYSQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c13-9-12(3-6-15-7-4-12)11(14)17-8-10-2-1-5-16-10/h10H,1-9,13H2.
What are the key properties of oxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate?
oxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate is sourced from PubChem (CID 113310259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).