3-[(2,2,4-trimethylpentylamino)methyl]oxetane-3-carboxylic acid

C13H25NO3 — CID 115248567

IUPAC3-[(2,2,4-trimethylpentylamino)methyl]oxetane-3-carboxylic acid
SMILESCC(C)CC(C)(C)CNCC1(C(=O)O)COC1
InChIInChI=1S/C13H25NO3/c1-10(2)5-12(3,4)6-14-7-13(11(15)16)8-17-9-13/h10,14H,5-9H2,1-4H3,(H,15,16)
InChIKeySQZUSFQHWVQDKX-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.75
Rot. Bonds7

About 3-[(2,2,4-trimethylpentylamino)methyl]oxetane-3-carboxylic acid

3-[(2,2,4-trimethylpentylamino)methyl]oxetane-3-carboxylic acid (PubChem CID 115248567) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[(2,2,4-trimethylpentylamino)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2,4-trimethylpentylamino)methyl]oxetane-3-carboxylic acid
PubChem CID115248567
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3-[(2,2,4-trimethylpentylamino)methyl]oxetane-3-carboxylic acid
SMILESCC(C)CC(C)(C)CNCC1(C(=O)O)COC1
InChIInChI=1S/C13H25NO3/c1-10(2)5-12(3,4)6-14-7-13(11(15)16)8-17-9-13/h10,14H,5-9H2,1-4H3,(H,15,16)
InChIKeySQZUSFQHWVQDKX-UHFFFAOYSA-N
XLogP1.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(2,2,4-trimethylpentylamino)methyl]oxetan-3-yl]methanol
CID 115249148
1-[(2,2-dimethylpropylamino)methyl]cyclobutane-1-carboxylic acid
CID 115246491
4-(2,2,4-trimethylpentylamino)butanoic acid
CID 115218817
3-[(cyclobutylmethylamino)methyl]oxetane-3-carboxylic acid
CID 115248458
3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248411
1-amino-N-(2,2,4-trimethylpentyl)cyclopentane-1-carboxamide;hydrochloride
CID 119344457
3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248425
3-[[(4-propylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248420
3-[(2-methylpropanoylamino)methyl]oxolane-3-carboxylic acid
CID 165463327
methyl 2-[(2,2,4-trimethylpentylamino)methyl]butanoate
CID 115253272
2-(2,2,4-trimethylpentylamino)butanedioic acid
CID 115144502
1-[3-(hydroxymethyl)oxetan-3-yl]-2-methylpropan-1-one
CID 116922532

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,4-trimethylpentylamino)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(2,2,4-trimethylpentylamino)methyl]oxetane-3-carboxylic acid (CID 115248567) is 3-[(2,2,4-trimethylpentylamino)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(2,2,4-trimethylpentylamino)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(2,2,4-trimethylpentylamino)methyl]oxetane-3-carboxylic acid is CC(C)CC(C)(C)CNCC1(C(=O)O)COC1.
What is the InChIKey of 3-[(2,2,4-trimethylpentylamino)methyl]oxetane-3-carboxylic acid?
The InChIKey is SQZUSFQHWVQDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-10(2)5-12(3,4)6-14-7-13(11(15)16)8-17-9-13/h10,14H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 3-[(2,2,4-trimethylpentylamino)methyl]oxetane-3-carboxylic acid?
3-[(2,2,4-trimethylpentylamino)methyl]oxetane-3-carboxylic acid has a molecular weight of 243.35 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,4-trimethylpentylamino)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115248567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).