(2R,5S)-5-acetyl-1-methylpyrrolidine-2-carboxylic acid

C8H13NO3 — CID 58812271

IUPAC(2R,5S)-5-acetyl-1-methylpyrrolidine-2-carboxylic acid
SMILESCC(=O)[C@@H]1CC[C@H](C(=O)O)N1C
InChIInChI=1S/C8H13NO3/c1-5(10)6-3-4-7(8(11)12)9(6)2/h6-7H,3-4H2,1-2H3,(H,11,12)/t6-,7+/m0/s1
InChIKeyPXMOAEJPIUAGAI-NKWVEPMBSA-N
MW171.20 g/mol
LogP0.12
Rot. Bonds2

About (2R,5S)-5-acetyl-1-methylpyrrolidine-2-carboxylic acid

(2R,5S)-5-acetyl-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 58812271) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (2R,5S)-5-acetyl-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-acetyl-1-methylpyrrolidine-2-carboxylic acid
PubChem CID58812271
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(2R,5S)-5-acetyl-1-methylpyrrolidine-2-carboxylic acid
SMILESCC(=O)[C@@H]1CC[C@H](C(=O)O)N1C
InChIInChI=1S/C8H13NO3/c1-5(10)6-3-4-7(8(11)12)9(6)2/h6-7H,3-4H2,1-2H3,(H,11,12)/t6-,7+/m0/s1
InChIKeyPXMOAEJPIUAGAI-NKWVEPMBSA-N
XLogP0.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 141185672
1-[(6R)-2-methyl-2-azabicyclo[4.1.0]heptan-3-yl]ethanone
CID 70331344
1-(2-methyl-2-azabicyclo[4.2.0]octan-3-yl)ethanone
CID 58849808
(2R,5S)-1-methyl-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 131554192
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471931
(2R)-1-methylpiperidine-2-carboxylic acid;1-[(2R)-1-methylpiperidin-2-yl]ethanone
CID 160589871
1-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-2-yl)ethanone
CID 58849926
(2R,6R)-1-propan-2-ylpiperidine-2,6-dicarboxylic acid
CID 124844957
(2S,6S)-1-propan-2-ylpiperidine-2,6-dicarboxylic acid
CID 124844959
1-(1-methyl-5-pentylpyrrolidin-2-yl)ethanone
CID 143089491
(2S,5R)-5-ethynyl-1-methylpyrrolidine-2-carboxylic acid;(1S,3S,5S)-2-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 162010122
(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 158548617

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-acetyl-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-acetyl-1-methylpyrrolidine-2-carboxylic acid (CID 58812271) is (2R,5S)-5-acetyl-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-acetyl-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-acetyl-1-methylpyrrolidine-2-carboxylic acid is CC(=O)[C@@H]1CC[C@H](C(=O)O)N1C.
What is the InChIKey of (2R,5S)-5-acetyl-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is PXMOAEJPIUAGAI-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(10)6-3-4-7(8(11)12)9(6)2/h6-7H,3-4H2,1-2H3,(H,11,12)/t6-,7+/m0/s1.
What are the key properties of (2R,5S)-5-acetyl-1-methylpyrrolidine-2-carboxylic acid?
(2R,5S)-5-acetyl-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-acetyl-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58812271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).