(2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid

C6H9NO2 — CID 101221776

IUPAC(2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
SMILESC[C@@H]1C=N[C@H](C(=O)O)C1
InChIInChI=1S/C6H9NO2/c1-4-2-5(6(8)9)7-3-4/h3-5H,2H2,1H3,(H,8,9)/t4-,5-/m0/s1
InChIKeyGSYWFASSLUGNSS-WHFBIAKZSA-N
MW127.14 g/mol
LogP0.55
Rot. Bonds1

About (2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid

(2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid (PubChem CID 101221776) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
PubChem CID101221776
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
SMILESC[C@@H]1C=N[C@H](C(=O)O)C1
InChIInChI=1S/C6H9NO2/c1-4-2-5(6(8)9)7-3-4/h3-5H,2H2,1H3,(H,8,9)/t4-,5-/m0/s1
InChIKeyGSYWFASSLUGNSS-WHFBIAKZSA-N
XLogP0.55
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-1-Pyrroline-5-carboxylate
CID 440162
1-Pyrroline-5-carboxylic acid
CID 1196
3-Methyl-pyrroline-5-carboxylate
CID 91819834
2H-Pyrrole-2-carboxylic acid, 3,4-dihydro-2-methyl-, 1-oxide
CID 12037079
3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 67446336
2-Methyl-3,4-dihydropyrrole-2-carboxylic acid
CID 91365567
(2R)-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 11966288
(2S)-4-methyl-2-(undecylideneamino)pentanoic acid
CID 87991654
4-Methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid
CID 91329894
N-(1-carboxy-2-methylbutyl)ethanimine oxide
CID 134986185
(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 91819835
4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 409206

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid (CID 101221776) is (2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid is C[C@@H]1C=N[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
The InChIKey is GSYWFASSLUGNSS-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4-2-5(6(8)9)7-3-4/h3-5H,2H2,1H3,(H,8,9)/t4-,5-/m0/s1.
What are the key properties of (2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
(2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid has a molecular weight of 127.14 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 101221776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).