2-(hydroxymethyl)-3-(1-methylpyrrolidin-3-yl)propanoic acid

C9H17NO3 — CID 83817682

IUPAC2-(hydroxymethyl)-3-(1-methylpyrrolidin-3-yl)propanoic acid
SMILESCN1CCC(CC(CO)C(=O)O)C1
InChIInChI=1S/C9H17NO3/c1-10-3-2-7(5-10)4-8(6-11)9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13)
InChIKeyIHPBKEKROLUSIN-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.02
Rot. Bonds4

About 2-(hydroxymethyl)-3-(1-methylpyrrolidin-3-yl)propanoic acid

2-(hydroxymethyl)-3-(1-methylpyrrolidin-3-yl)propanoic acid (PubChem CID 83817682) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-(1-methylpyrrolidin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-(1-methylpyrrolidin-3-yl)propanoic acid
PubChem CID83817682
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-(hydroxymethyl)-3-(1-methylpyrrolidin-3-yl)propanoic acid
SMILESCN1CCC(CC(CO)C(=O)O)C1
InChIInChI=1S/C9H17NO3/c1-10-3-2-7(5-10)4-8(6-11)9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13)
InChIKeyIHPBKEKROLUSIN-UHFFFAOYSA-N
XLogP0.02
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950
2-[[(1-methylpiperidin-4-yl)methylamino]methyl]butanoic acid
CID 115249968
2-(hydroxymethyl)-3-(thietan-3-yl)propanoic acid
CID 83816635
2-(4-fluoro-1-methylpiperidin-3-yl)acetic acid
CID 84766894
methyl 2-methyl-3-(1-methylpyrrolidin-3-yl)propanoate
CID 83980575
1-(1-methylpyrrolidin-3-yl)propan-2-amine
CID 71433430
2-amino-N,N-dimethyl-3-(1-methylpyrrolidin-3-yl)propanamide
CID 116850275
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid
CID 84713340
2-[(1-ethylpiperidin-4-yl)methyl]butanoic acid
CID 83983047
(2S)-2-methyl-3-(1-methylpiperidin-4-yl)propan-1-ol
CID 170321854
3-(cyclopropylmethyl)-1-methylpyrrolidine
CID 127006990
2-(ethylamino)-3-(1-methylpiperidin-3-yl)propanoic acid
CID 83983014

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-(1-methylpyrrolidin-3-yl)propanoic acid?
The IUPAC name of 2-(hydroxymethyl)-3-(1-methylpyrrolidin-3-yl)propanoic acid (CID 83817682) is 2-(hydroxymethyl)-3-(1-methylpyrrolidin-3-yl)propanoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-3-(1-methylpyrrolidin-3-yl)propanoic acid?
The canonical SMILES for 2-(hydroxymethyl)-3-(1-methylpyrrolidin-3-yl)propanoic acid is CN1CCC(CC(CO)C(=O)O)C1.
What is the InChIKey of 2-(hydroxymethyl)-3-(1-methylpyrrolidin-3-yl)propanoic acid?
The InChIKey is IHPBKEKROLUSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-10-3-2-7(5-10)4-8(6-11)9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-(hydroxymethyl)-3-(1-methylpyrrolidin-3-yl)propanoic acid?
2-(hydroxymethyl)-3-(1-methylpyrrolidin-3-yl)propanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-(1-methylpyrrolidin-3-yl)propanoic acid is sourced from PubChem (CID 83817682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).