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

C7H10FNO3 — CID 170592958

IUPACmethyl (2S,4S)-4-fluoro-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](F)C(OC)=N1
InChIInChI=1S/C7H10FNO3/c1-11-6-4(8)3-5(9-6)7(10)12-2/h4-5H,3H2,1-2H3/t4-,5-/m0/s1
InChIKeyLNPIKTPJWKBLAL-WHFBIAKZSA-N
MW175.16 g/mol
LogP0.31
Rot. Bonds1

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

methyl (2S,4S)-4-fluoro-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 170592958) has the molecular formula C7H10FNO3 and a molecular weight of 175.16 g/mol. Its IUPAC name is methyl (2S,4S)-4-fluoro-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-fluoro-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID170592958
Molecular FormulaC7H10FNO3
Molecular Weight175.16 g/mol
Exact Mass175.06
IUPAC Namemethyl (2S,4S)-4-fluoro-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](F)C(OC)=N1
InChIInChI=1S/C7H10FNO3/c1-11-6-4(8)3-5(9-6)7(10)12-2/h4-5H,3H2,1-2H3/t4-,5-/m0/s1
InChIKeyLNPIKTPJWKBLAL-WHFBIAKZSA-N
XLogP0.31
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-fluoro-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-fluoro-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 170592958) is methyl (2S,4S)-4-fluoro-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-fluoro-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-fluoro-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate is COC(=O)[C@@H]1C[C@H](F)C(OC)=N1.
What is the InChIKey of methyl (2S,4S)-4-fluoro-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is LNPIKTPJWKBLAL-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H10FNO3/c1-11-6-4(8)3-5(9-6)7(10)12-2/h4-5H,3H2,1-2H3/t4-,5-/m0/s1.
What are the key properties of methyl (2S,4S)-4-fluoro-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate?
methyl (2S,4S)-4-fluoro-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 175.16 g/mol, XLogP of 0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-fluoro-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 170592958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).