3-[N-[(5-methyloxolan-2-yl)methyl]anilino]propanoic acid

C15H21NO3 — CID 82839849

IUPAC3-[N-[(5-methyloxolan-2-yl)methyl]anilino]propanoic acid
SMILESCC1CCC(CN(CCC(=O)O)c2ccccc2)O1
InChIInChI=1S/C15H21NO3/c1-12-7-8-14(19-12)11-16(10-9-15(17)18)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,17,18)
InChIKeyJJRJSKBNVDSGOK-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.54
Rot. Bonds6

About 3-[N-[(5-methyloxolan-2-yl)methyl]anilino]propanoic acid

3-[N-[(5-methyloxolan-2-yl)methyl]anilino]propanoic acid (PubChem CID 82839849) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[N-[(5-methyloxolan-2-yl)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[(5-methyloxolan-2-yl)methyl]anilino]propanoic acid
PubChem CID82839849
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[N-[(5-methyloxolan-2-yl)methyl]anilino]propanoic acid
SMILESCC1CCC(CN(CCC(=O)O)c2ccccc2)O1
InChIInChI=1S/C15H21NO3/c1-12-7-8-14(19-12)11-16(10-9-15(17)18)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,17,18)
InChIKeyJJRJSKBNVDSGOK-UHFFFAOYSA-N
XLogP2.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-amino-N-[(5-methyloxolan-2-yl)methyl]anilino]acetic acid
CID 103134997
3-[N-[(4-ethylmorpholin-2-yl)methyl]anilino]propanoic acid
CID 79172488
3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid
CID 124689274
N-benzyl-N-(2-hydroxyethyl)-3-(5-methyloxolan-2-yl)propanamide
CID 111477088
N-butyl-N-[[5-(ethylaminomethyl)oxolan-2-yl]methyl]aniline
CID 64584279
N-[[5-[(cyclopropylamino)methyl]oxolan-2-yl]methyl]-N-ethylaniline
CID 62423255
benzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol
CID 71407809
3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid
CID 60840608
3-[N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319994
3-[cyclopropyl-[2-(N-ethylanilino)-2-oxoethyl]amino]propanoic acid
CID 60839363
3-[2-amino-N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanoic acid
CID 116522214
3-[N-(cyanomethyl)anilino]propanoic acid
CID 60839584

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(5-methyloxolan-2-yl)methyl]anilino]propanoic acid?
The IUPAC name of 3-[N-[(5-methyloxolan-2-yl)methyl]anilino]propanoic acid (CID 82839849) is 3-[N-[(5-methyloxolan-2-yl)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-[(5-methyloxolan-2-yl)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-[(5-methyloxolan-2-yl)methyl]anilino]propanoic acid is CC1CCC(CN(CCC(=O)O)c2ccccc2)O1.
What is the InChIKey of 3-[N-[(5-methyloxolan-2-yl)methyl]anilino]propanoic acid?
The InChIKey is JJRJSKBNVDSGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12-7-8-14(19-12)11-16(10-9-15(17)18)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,17,18).
What are the key properties of 3-[N-[(5-methyloxolan-2-yl)methyl]anilino]propanoic acid?
3-[N-[(5-methyloxolan-2-yl)methyl]anilino]propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(5-methyloxolan-2-yl)methyl]anilino]propanoic acid is sourced from PubChem (CID 82839849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).