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

C7H11NO2 — CID 58676550

IUPACmethyl (2S,3S)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@H]1N=CC[C@@H]1C
InChIInChI=1S/C7H11NO2/c1-5-3-4-8-6(5)7(9)10-2/h4-6H,3H2,1-2H3/t5-,6-/m0/s1
InChIKeyQLRMXCAPNSLRQE-WDSKDSINSA-N
MW141.17 g/mol
LogP0.64
Rot. Bonds1

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

methyl (2S,3S)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 58676550) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID58676550
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Namemethyl (2S,3S)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@H]1N=CC[C@@H]1C
InChIInChI=1S/C7H11NO2/c1-5-3-4-8-6(5)7(9)10-2/h4-6H,3H2,1-2H3/t5-,6-/m0/s1
InChIKeyQLRMXCAPNSLRQE-WDSKDSINSA-N
XLogP0.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 58676550) is methyl (2S,3S)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate is COC(=O)[C@H]1N=CC[C@@H]1C.
What is the InChIKey of methyl (2S,3S)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is QLRMXCAPNSLRQE-WDSKDSINSA-N. The full InChI is InChI=1S/C7H11NO2/c1-5-3-4-8-6(5)7(9)10-2/h4-6H,3H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
methyl (2S,3S)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 141.17 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 58676550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).