2-methyl-1-(oxan-3-ylmethyl)pyrrolidine-3-carboxylic acid

C12H21NO3 — CID 79382765

IUPAC2-methyl-1-(oxan-3-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1CC1CCCOC1
InChIInChI=1S/C12H21NO3/c1-9-11(12(14)15)4-5-13(9)7-10-3-2-6-16-8-10/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyCHLXTENLSKKFGF-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.21
Rot. Bonds3

About 2-methyl-1-(oxan-3-ylmethyl)pyrrolidine-3-carboxylic acid

2-methyl-1-(oxan-3-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 79382765) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-methyl-1-(oxan-3-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(oxan-3-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID79382765
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-methyl-1-(oxan-3-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1CC1CCCOC1
InChIInChI=1S/C12H21NO3/c1-9-11(12(14)15)4-5-13(9)7-10-3-2-6-16-8-10/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyCHLXTENLSKKFGF-UHFFFAOYSA-N
XLogP1.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 61313231
2-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 102899249
2-methyl-1-(oxan-3-ylmethyl)piperidine-2-carboxylic acid
CID 104599286
(2R)-2-methyl-1-(oxan-3-ylmethyl)piperazine;hydrochloride
CID 130678897
1-(oxan-3-ylmethyl)pyrrolidine
CID 91805344
2-methyl-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid
CID 79370819
1-(cyanomethyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79370177
3-ethyl-1-(oxan-3-ylmethyl)piperidine-3-carboxylic acid
CID 65068448
1-heptyl-2-methylpyrrolidine-3-carboxylic acid
CID 79371042
1-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372121
(2S,3S)-2-methyl-1-[(2-methylcyclohexyl)methyl]piperidine-3-carboxylic acid
CID 122124967
2-methyl-3-(oxan-3-ylmethyl)-5-phenylimidazolidin-4-one
CID 83249352

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxan-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(oxan-3-ylmethyl)pyrrolidine-3-carboxylic acid (CID 79382765) is 2-methyl-1-(oxan-3-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(oxan-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(oxan-3-ylmethyl)pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1CC1CCCOC1.
What is the InChIKey of 2-methyl-1-(oxan-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CHLXTENLSKKFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9-11(12(14)15)4-5-13(9)7-10-3-2-6-16-8-10/h9-11H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-methyl-1-(oxan-3-ylmethyl)pyrrolidine-3-carboxylic acid?
2-methyl-1-(oxan-3-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxan-3-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79382765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).