methyl (2R)-4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate

C8H11NO3 — CID 93498952

IUPACmethyl (2R)-4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@H]1CC(C(C)=O)=CN1
InChIInChI=1S/C8H11NO3/c1-5(10)6-3-7(9-4-6)8(11)12-2/h4,7,9H,3H2,1-2H3/t7-/m1/s1
InChIKeyINLIQDRQQPAEEO-SSDOTTSWSA-N
MW169.18 g/mol
LogP-0.01
Rot. Bonds2

About methyl (2R)-4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate

methyl (2R)-4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate (PubChem CID 93498952) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl (2R)-4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate
PubChem CID93498952
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namemethyl (2R)-4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@H]1CC(C(C)=O)=CN1
InChIInChI=1S/C8H11NO3/c1-5(10)6-3-7(9-4-6)8(11)12-2/h4,7,9H,3H2,1-2H3/t7-/m1/s1
InChIKeyINLIQDRQQPAEEO-SSDOTTSWSA-N
XLogP-0.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 54763129
methanol;methyl 4-methyl-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 156837427
trimethyl (2S,4R)-1,2,3,4-tetrahydropyridine-2,4,5-tricarboxylate
CID 11128953
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (2S)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate
CID 45082153
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
methyl 2,6-dioxo-1,3-diazinane-4-carboxylate
CID 574666
methyl (2S)-6-oxo-2,3-dihydro-1H-pyridine-2-carboxylate
CID 15233513
methyl 4-methylidenepiperidine-2-carboxylate
CID 45082152
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
methyl (2S)-4,5-bis(ethenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 126722990

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl (2R)-4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate (CID 93498952) is methyl (2R)-4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl (2R)-4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate is COC(=O)[C@H]1CC(C(C)=O)=CN1.
What is the InChIKey of methyl (2R)-4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate?
The InChIKey is INLIQDRQQPAEEO-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H11NO3/c1-5(10)6-3-7(9-4-6)8(11)12-2/h4,7,9H,3H2,1-2H3/t7-/m1/s1.
What are the key properties of methyl (2R)-4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate?
methyl (2R)-4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate has a molecular weight of 169.18 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 93498952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).