methyl (2S)-2,5-dihydro-1H-pyrrole-2-carboxylate

C6H9NO2 — CID 6951095

IUPACmethyl (2S)-2,5-dihydro-1H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1C=CCN1
InChIInChI=1S/C6H9NO2/c1-9-6(8)5-3-2-4-7-5/h2-3,5,7H,4H2,1H3/t5-/m0/s1
InChIKeyCOLQEKJVIARUEA-YFKPBYRVSA-N
MW127.14 g/mol
LogP-0.31
Rot. Bonds1

About methyl (2S)-2,5-dihydro-1H-pyrrole-2-carboxylate

methyl (2S)-2,5-dihydro-1H-pyrrole-2-carboxylate (PubChem CID 6951095) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is methyl (2S)-2,5-dihydro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2,5-dihydro-1H-pyrrole-2-carboxylate
PubChem CID6951095
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Namemethyl (2S)-2,5-dihydro-1H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1C=CCN1
InChIInChI=1S/C6H9NO2/c1-9-6(8)5-3-2-4-7-5/h2-3,5,7H,4H2,1H3/t5-/m0/s1
InChIKeyCOLQEKJVIARUEA-YFKPBYRVSA-N
XLogP-0.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,4-Dehydro-L-proline
CID 94284
3,4-Dehydroproline
CID 97858
3,4-Dehydro-L-proline methyl ester hydrochloride
CID 49864683
methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]propanoate
CID 154721359
3,4-Didehydro-proline
CID 25202244
Methyl 1,2,3,6-tetrahydropyridine-2-carboxylate hydrochloride
CID 145874787
Methyl 2-methyl-1,2,5,6-tetrahydropyridine-2-carboxylate hydrochloride
CID 155822005
methyl 2-(methoxymethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate hydrochloride
CID 155977912
1,2,3,6-Tetradehydro-propylproline
CID 90658053
methyl 2-[[(E,3S)-hept-4-en-3-yl]amino]acetate
CID 154721242
(R)-2,5-Dihydro-1H-pyrrole-2-carboxylic acid
CID 6994108
(r)-Methyl 1,2,3,6-tetrahydropyridine-2-carboxylate
CID 92469158

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,5-dihydro-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl (2S)-2,5-dihydro-1H-pyrrole-2-carboxylate (CID 6951095) is methyl (2S)-2,5-dihydro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S)-2,5-dihydro-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl (2S)-2,5-dihydro-1H-pyrrole-2-carboxylate is COC(=O)[C@@H]1C=CCN1.
What is the InChIKey of methyl (2S)-2,5-dihydro-1H-pyrrole-2-carboxylate?
The InChIKey is COLQEKJVIARUEA-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9NO2/c1-9-6(8)5-3-2-4-7-5/h2-3,5,7H,4H2,1H3/t5-/m0/s1.
What are the key properties of methyl (2S)-2,5-dihydro-1H-pyrrole-2-carboxylate?
methyl (2S)-2,5-dihydro-1H-pyrrole-2-carboxylate has a molecular weight of 127.14 g/mol, XLogP of -0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,5-dihydro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 6951095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).