(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate

C6H8NO2- — CID 91819834

IUPAC(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
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)/p-1/t4-,5+/m1/s1
InChIKeyGSYWFASSLUGNSS-UHNVWZDZSA-M
MW126.13 g/mol
LogP-0.78
Rot. Bonds1

About (2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate

(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 91819834) has the molecular formula C6H8NO2- and a molecular weight of 126.13 g/mol. Its IUPAC name is (2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID91819834
Molecular FormulaC6H8NO2-
Molecular Weight126.13 g/mol
Exact Mass126.06
IUPAC Name(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
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)/p-1/t4-,5+/m1/s1
InChIKeyGSYWFASSLUGNSS-UHNVWZDZSA-M
XLogP-0.78
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.13
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Pyrroline-5-carboxylate
CID 11966213
(2S)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 11966181
2H-Pyrrole-2-carboxylic acid, 3,4-dihydro-, methyl ester
CID 14102690
3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 67446336
2-Methyl-3,4-dihydropyrrole-2-carboxylic acid
CID 91365567
(R)-1-pyrroline-5-carboxylate
CID 45266718
(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 91819835
2-methyl-4-(2-methylpropyl)-4H-1,3-oxazol-5-one
CID 12483508
methyl (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 14102691
4-Methyl-2-(2-methylpropylideneamino)pentanoic acid
CID 14469826
4-(2-methylpropyl)-4H-1,3-oxazol-5-one
CID 53758554
methyl (2S,3S)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 58676550

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of (2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 91819834) is (2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for (2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for (2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate is C[C@H]1C=N[C@H](C(=O)[O-])C1.
What is the InChIKey of (2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is GSYWFASSLUGNSS-UHNVWZDZSA-M. The full InChI is InChI=1S/C6H9NO2/c1-4-2-5(6(8)9)7-3-4/h3-5H,2H2,1H3,(H,8,9)/p-1/t4-,5+/m1/s1.
What are the key properties of (2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 126.13 g/mol, XLogP of -0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 91819834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).