2-methyl-4-(oxan-2-ylmethyl)pyrrolidine-2-carboxylic acid

C12H21NO3 — CID 117270063

IUPAC2-methyl-4-(oxan-2-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CC(CC2CCCCO2)CN1
InChIInChI=1S/C12H21NO3/c1-12(11(14)15)7-9(8-13-12)6-10-4-2-3-5-16-10/h9-10,13H,2-8H2,1H3,(H,14,15)
InChIKeyBIYTVKHEEFCUOT-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.40
Rot. Bonds3

About 2-methyl-4-(oxan-2-ylmethyl)pyrrolidine-2-carboxylic acid

2-methyl-4-(oxan-2-ylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 117270063) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-methyl-4-(oxan-2-ylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(oxan-2-ylmethyl)pyrrolidine-2-carboxylic acid
PubChem CID117270063
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-methyl-4-(oxan-2-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CC(CC2CCCCO2)CN1
InChIInChI=1S/C12H21NO3/c1-12(11(14)15)7-9(8-13-12)6-10-4-2-3-5-16-10/h9-10,13H,2-8H2,1H3,(H,14,15)
InChIKeyBIYTVKHEEFCUOT-UHFFFAOYSA-N
XLogP1.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(oxan-2-ylmethyl)pyrrolidine
CID 104680485
2-(oxan-2-ylmethyl)oxane
CID 67860654
(2S)-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
CID 57368515
4-(oxolan-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 117270033
2-[(2R)-oxan-2-yl]acetic acid
CID 6556828
N,4-dimethyl-N-(oxan-2-ylmethyl)piperidine-4-carboxamide
CID 55178326
3-[(2R)-oxan-2-yl]propanoic acid;hydrochloride
CID 162327782
[(2S)-oxan-2-yl]methanol
CID 6950811
2-(cyclopropylmethyl)oxolane
CID 57067840
1-(4-methylpiperidin-4-yl)-4-(oxolan-2-yl)butan-1-one
CID 116567709
4-(oxolan-2-ylmethyl)azepane
CID 126845756
3-(oxan-2-yl)-1-piperazin-1-ylpropan-1-one
CID 63953500

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxan-2-ylmethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-methyl-4-(oxan-2-ylmethyl)pyrrolidine-2-carboxylic acid (CID 117270063) is 2-methyl-4-(oxan-2-ylmethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-4-(oxan-2-ylmethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-4-(oxan-2-ylmethyl)pyrrolidine-2-carboxylic acid is CC1(C(=O)O)CC(CC2CCCCO2)CN1.
What is the InChIKey of 2-methyl-4-(oxan-2-ylmethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BIYTVKHEEFCUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(11(14)15)7-9(8-13-12)6-10-4-2-3-5-16-10/h9-10,13H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-methyl-4-(oxan-2-ylmethyl)pyrrolidine-2-carboxylic acid?
2-methyl-4-(oxan-2-ylmethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxan-2-ylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 117270063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).