oxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate

C13H23NO3 — CID 55148465

IUPACoxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate
SMILESNC1CCCC(C(=O)OCC2CCCCO2)C1
InChIInChI=1S/C13H23NO3/c14-11-5-3-4-10(8-11)13(15)17-9-12-6-1-2-7-16-12/h10-12H,1-9,14H2
InChIKeyHEWLXMMFLRZUJN-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.62
Rot. Bonds3

About oxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate

oxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate (PubChem CID 55148465) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is oxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate
PubChem CID55148465
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameoxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate
SMILESNC1CCCC(C(=O)OCC2CCCCO2)C1
InChIInChI=1S/C13H23NO3/c14-11-5-3-4-10(8-11)13(15)17-9-12-6-1-2-7-16-12/h10-12H,1-9,14H2
InChIKeyHEWLXMMFLRZUJN-UHFFFAOYSA-N
XLogP1.62
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-oxolan-2-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate
CID 106323805
oxan-2-ylmethyl (3S)-piperidine-3-carboxylate
CID 81126221
oxan-2-ylmethyl piperidine-3-carboxylate
CID 61279233
bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate
CID 23434861
3-amino-N-cyclopentyl-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 119805598
oxan-2-ylmethyl 1-(cyclopropanecarbonyl)piperidine-3-carboxylate
CID 60612573
oxan-2-ylmethyl 2-cyclopentylacetate
CID 78788812
3-amino-N-ethyl-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 62776848
oxolan-2-ylmethyl pyrrolidine-3-carboxylate
CID 63031488
2-methoxyethyl 3-aminocyclohexane-1-carboxylate
CID 63043382
3-amino-N-[4-(oxolan-2-ylmethoxy)phenyl]cyclohexane-1-carboxamide
CID 119712726
[(2S)-oxolan-2-yl]methyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate
CID 97080553

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate?
The IUPAC name of oxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate (CID 55148465) is oxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate.
What is the SMILES notation for oxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate?
The canonical SMILES for oxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate is NC1CCCC(C(=O)OCC2CCCCO2)C1.
What is the InChIKey of oxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate?
The InChIKey is HEWLXMMFLRZUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c14-11-5-3-4-10(8-11)13(15)17-9-12-6-1-2-7-16-12/h10-12H,1-9,14H2.
What are the key properties of oxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate?
oxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate is sourced from PubChem (CID 55148465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).