pentan-2-yl 4-(aminomethyl)oxane-4-carboxylate

C12H23NO3 — CID 102982557

IUPACpentan-2-yl 4-(aminomethyl)oxane-4-carboxylate
SMILESCCCC(C)OC(=O)C1(CN)CCOCC1
InChIInChI=1S/C12H23NO3/c1-3-4-10(2)16-11(14)12(9-13)5-7-15-8-6-12/h10H,3-9,13H2,1-2H3
InChIKeyDJJDWMWGRKZTAH-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.47
Rot. Bonds5

About pentan-2-yl 4-(aminomethyl)oxane-4-carboxylate

pentan-2-yl 4-(aminomethyl)oxane-4-carboxylate (PubChem CID 102982557) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is pentan-2-yl 4-(aminomethyl)oxane-4-carboxylate.

Molecular Properties

Compound Namepentan-2-yl 4-(aminomethyl)oxane-4-carboxylate
PubChem CID102982557
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namepentan-2-yl 4-(aminomethyl)oxane-4-carboxylate
SMILESCCCC(C)OC(=O)C1(CN)CCOCC1
InChIInChI=1S/C12H23NO3/c1-3-4-10(2)16-11(14)12(9-13)5-7-15-8-6-12/h10H,3-9,13H2,1-2H3
InChIKeyDJJDWMWGRKZTAH-UHFFFAOYSA-N
XLogP1.47
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylbutan-2-yl 4-(aminomethyl)oxane-4-carboxylate
CID 115440262
octan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451042
butan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451019
1-methoxypropan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451059
4-(aminomethyl)-N-hexan-3-yloxane-4-carboxamide
CID 62117621
1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one
CID 116603098
2-(2-methoxyethoxy)ethyl 4-(aminomethyl)oxane-4-carboxylate
CID 104563587
pentan-2-yl bicyclo[2.2.2]octane-1-carboxylate
CID 18352381
pentan-2-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
CID 155482919
methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate
CID 115439497
(3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate
CID 106666095
4-(aminomethyl)-N-[(2S)-1-hydroxypropan-2-yl]oxane-4-carboxamide
CID 107219096

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 4-(aminomethyl)oxane-4-carboxylate?
The IUPAC name of pentan-2-yl 4-(aminomethyl)oxane-4-carboxylate (CID 102982557) is pentan-2-yl 4-(aminomethyl)oxane-4-carboxylate.
What is the SMILES notation for pentan-2-yl 4-(aminomethyl)oxane-4-carboxylate?
The canonical SMILES for pentan-2-yl 4-(aminomethyl)oxane-4-carboxylate is CCCC(C)OC(=O)C1(CN)CCOCC1.
What is the InChIKey of pentan-2-yl 4-(aminomethyl)oxane-4-carboxylate?
The InChIKey is DJJDWMWGRKZTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-4-10(2)16-11(14)12(9-13)5-7-15-8-6-12/h10H,3-9,13H2,1-2H3.
What are the key properties of pentan-2-yl 4-(aminomethyl)oxane-4-carboxylate?
pentan-2-yl 4-(aminomethyl)oxane-4-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 4-(aminomethyl)oxane-4-carboxylate is sourced from PubChem (CID 102982557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).