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

C12H21NO3 — CID 167711509

IUPAC(2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESCN1C[C@@H](CC2CCOCC2)C[C@H]1C(=O)O
InChIInChI=1S/C12H21NO3/c1-13-8-10(7-11(13)12(14)15)6-9-2-4-16-5-3-9/h9-11H,2-8H2,1H3,(H,14,15)/t10-,11-/m0/s1
InChIKeyWJMRXIUMMKJAHQ-QWRGUYRKSA-N
MW227.30 g/mol
LogP1.21
Rot. Bonds3

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

(2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 167711509) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid
PubChem CID167711509
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESCN1C[C@@H](CC2CCOCC2)C[C@H]1C(=O)O
InChIInChI=1S/C12H21NO3/c1-13-8-10(7-11(13)12(14)15)6-9-2-4-16-5-3-9/h9-11H,2-8H2,1H3,(H,14,15)/t10-,11-/m0/s1
InChIKeyWJMRXIUMMKJAHQ-QWRGUYRKSA-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

(2S,4S)-4-cyclohexyl-1-methylpyrrolidine-2-carboxylic acid
CID 150074786
4-Propyl hygric acid
CID 22798271
(4R)-1-Methyl-4-propyl-L-proline--hydrogen chloride (1/1)
CID 22802137
N-methyl-4-propylproline
CID 70627408
trans-N-methyl-4-propyl-d-proline
CID 124464529
4-Fluoro-1-(2-hydroxyethyl)-4-propylpyrrolidine-2-carboxylic acid
CID 18446397
4-(3,3-Difluoropentyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid
CID 21076018
1-Cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 141301654
(2S)-2-[(2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidin-1-yl]-3-methylbutanoic acid
CID 178086464
(2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid
CID 178086465
2-[2-[Difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoic acid
CID 178086986
1-(2-Methoxyethyl)-4-pentylpyrrolidine-2-carboxylic acid
CID 18446316

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid (CID 167711509) is (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid is CN1C[C@@H](CC2CCOCC2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WJMRXIUMMKJAHQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H21NO3/c1-13-8-10(7-11(13)12(14)15)6-9-2-4-16-5-3-9/h9-11H,2-8H2,1H3,(H,14,15)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-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 (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167711509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).