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

C12H21NO3 — CID 63721061

IUPAC4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(CC2CCCCO2)CC1C(=O)O
InChIInChI=1S/C12H21NO3/c1-9-6-13(8-11(9)12(14)15)7-10-4-2-3-5-16-10/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyUDYGCHIKWSYNAZ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.21
Rot. Bonds3

About 4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid

4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63721061) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID63721061
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(CC2CCCCO2)CC1C(=O)O
InChIInChI=1S/C12H21NO3/c1-9-6-13(8-11(9)12(14)15)7-10-4-2-3-5-16-10/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyUDYGCHIKWSYNAZ-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

4-methyl-1-(oxan-2-ylmethyl)pyrrolidin-3-ol
CID 127008908
(3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114207962
(3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 122104081
(3S,4S)-4-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 114086267
1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837891
5-methyl-1-(oxan-2-ylmethyl)piperidin-3-amine
CID 79993170
1-[ethyl(oxolan-2-ylmethyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720413
[(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone
CID 68880506
1-(oxan-2-ylmethyl)piperidine-2-carboxylic acid
CID 43441213
1-(oxolan-2-ylmethyl)piperidine-4,4-dicarboxylic acid
CID 117007978
(3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 98848765
3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid
CID 178187612

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid (CID 63721061) is 4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid is CC1CN(CC2CCCCO2)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UDYGCHIKWSYNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9-6-13(8-11(9)12(14)15)7-10-4-2-3-5-16-10/h9-11H,2-8H2,1H3,(H,14,15).
What are the key properties of 4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid?
4-methyl-1-(oxan-2-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 4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63721061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).