3-[butyl(oxolan-2-ylmethyl)amino]-2-methylpropanoic acid

C13H25NO3 — CID 82328219

IUPAC3-[butyl(oxolan-2-ylmethyl)amino]-2-methylpropanoic acid
SMILESCCCCN(CC1CCCO1)CC(C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-3-4-7-14(9-11(2)13(15)16)10-12-6-5-8-17-12/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyFASKMVKUDIPNRZ-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.99
Rot. Bonds8

About 3-[butyl(oxolan-2-ylmethyl)amino]-2-methylpropanoic acid

3-[butyl(oxolan-2-ylmethyl)amino]-2-methylpropanoic acid (PubChem CID 82328219) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[butyl(oxolan-2-ylmethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[butyl(oxolan-2-ylmethyl)amino]-2-methylpropanoic acid
PubChem CID82328219
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3-[butyl(oxolan-2-ylmethyl)amino]-2-methylpropanoic acid
SMILESCCCCN(CC1CCCO1)CC(C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-3-4-7-14(9-11(2)13(15)16)10-12-6-5-8-17-12/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyFASKMVKUDIPNRZ-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[oxolan-2-ylmethyl(propyl)amino]propanoic acid
CID 82328121
3-[carboxymethyl(oxolan-2-ylmethyl)amino]-2-methylpropanoic acid
CID 82327489
3-[heptyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82328774
2-methyl-3-[methyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid
CID 62032283
2-acetamido-3-[ethyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 64582510
methyl 3-[2-methylpropyl(oxolan-2-ylmethyl)amino]propanoate
CID 60606291
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
N'-(oxolan-2-ylmethyl)-N'-propylpropane-1,3-diamine
CID 43137301
3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82328233
3-[ethyl(oxolan-2-ylmethyl)amino]-1-(2-fluorophenyl)-2-methylpropan-1-one
CID 115996544
N-butyl-N-(2-chloroethyl)-2-(oxolan-2-yl)acetamide
CID 65159288
methyl 4-[ethyl(oxolan-2-ylmethyl)amino]butanoate
CID 61434381

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(oxolan-2-ylmethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[butyl(oxolan-2-ylmethyl)amino]-2-methylpropanoic acid (CID 82328219) is 3-[butyl(oxolan-2-ylmethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[butyl(oxolan-2-ylmethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[butyl(oxolan-2-ylmethyl)amino]-2-methylpropanoic acid is CCCCN(CC1CCCO1)CC(C)C(=O)O.
What is the InChIKey of 3-[butyl(oxolan-2-ylmethyl)amino]-2-methylpropanoic acid?
The InChIKey is FASKMVKUDIPNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-4-7-14(9-11(2)13(15)16)10-12-6-5-8-17-12/h11-12H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 3-[butyl(oxolan-2-ylmethyl)amino]-2-methylpropanoic acid?
3-[butyl(oxolan-2-ylmethyl)amino]-2-methylpropanoic acid has a molecular weight of 243.35 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(oxolan-2-ylmethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82328219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).