methyl (2S,3S)-3-hydroxy-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate

C7H11NO3 — CID 130763888

IUPACmethyl (2S,3S)-3-hydroxy-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@H]1N=C(C)C[C@@H]1O
InChIInChI=1S/C7H11NO3/c1-4-3-5(9)6(8-4)7(10)11-2/h5-6,9H,3H2,1-2H3/t5-,6-/m0/s1
InChIKeyLUMQUBMJOGBAIO-WDSKDSINSA-N
MW157.17 g/mol
LogP-0.25
Rot. Bonds1

About methyl (2S,3S)-3-hydroxy-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate

methyl (2S,3S)-3-hydroxy-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 130763888) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID130763888
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl (2S,3S)-3-hydroxy-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@H]1N=C(C)C[C@@H]1O
InChIInChI=1S/C7H11NO3/c1-4-3-5(9)6(8-4)7(10)11-2/h5-6,9H,3H2,1-2H3/t5-,6-/m0/s1
InChIKeyLUMQUBMJOGBAIO-WDSKDSINSA-N
XLogP-0.25
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 130763888) is methyl (2S,3S)-3-hydroxy-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate is COC(=O)[C@H]1N=C(C)C[C@@H]1O.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is LUMQUBMJOGBAIO-WDSKDSINSA-N. The full InChI is InChI=1S/C7H11NO3/c1-4-3-5(9)6(8-4)7(10)11-2/h5-6,9H,3H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
methyl (2S,3S)-3-hydroxy-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 157.17 g/mol, XLogP of -0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 130763888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).