3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid

C13H24N2O3 — CID 117004318

IUPAC3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid
SMILESCN(CCC(=O)O)C1CCN(CC2CCCO2)C1
InChIInChI=1S/C13H24N2O3/c1-14(6-5-13(16)17)11-4-7-15(9-11)10-12-3-2-8-18-12/h11-12H,2-10H2,1H3,(H,16,17)
InChIKeyBEXBJFJMTAJDHG-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.65
Rot. Bonds6

About 3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid

3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid (PubChem CID 117004318) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid
PubChem CID117004318
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid
SMILESCN(CCC(=O)O)C1CCN(CC2CCCO2)C1
InChIInChI=1S/C13H24N2O3/c1-14(6-5-13(16)17)11-4-7-15(9-11)10-12-3-2-8-18-12/h11-12H,2-10H2,1H3,(H,16,17)
InChIKeyBEXBJFJMTAJDHG-UHFFFAOYSA-N
XLogP0.65
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 86324388
3-[methyl-[1-(3-methylbutyl)pyrrolidin-3-yl]amino]propanoic acid
CID 117004327
2-[1-(oxolan-2-ylmethyl)piperidin-4-yl]acetic acid
CID 79608204
4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid
CID 60662642
2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 67009184
3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230246
N-(1-benzylpiperidin-3-yl)-N-methyl-3-(oxolan-2-yl)propanamide
CID 136511620
3-[(1-tert-butylpiperidin-3-yl)-methylamino]propanoic acid
CID 117005069
4-amino-5-oxo-5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoic acid
CID 64890084
3-[cyclododecyl(methyl)amino]propanoic acid
CID 65063573
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
3-[4-(dimethylamino)phenyl]-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]propanamide
CID 91761249

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid (CID 117004318) is 3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid is CN(CCC(=O)O)C1CCN(CC2CCCO2)C1.
What is the InChIKey of 3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid?
The InChIKey is BEXBJFJMTAJDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-14(6-5-13(16)17)11-4-7-15(9-11)10-12-3-2-8-18-12/h11-12H,2-10H2,1H3,(H,16,17).
What are the key properties of 3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid?
3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid is sourced from PubChem (CID 117004318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).