methyl 2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate

C11H13F2N3O2 — CID 169238532

IUPACmethyl 2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2C[C@@H](F)[C@@H](F)C2)n1
InChIInChI=1S/C11H13F2N3O2/c1-6-3-9(10(17)18-2)15-11(14-6)16-4-7(12)8(13)5-16/h3,7-8H,4-5H2,1-2H3/t7-,8+
InChIKeyUMECZRUAGDORJW-OCAPTIKFSA-N
MW257.24 g/mol
LogP1.07
Rot. Bonds2

About methyl 2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate

methyl 2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate (PubChem CID 169238532) has the molecular formula C11H13F2N3O2 and a molecular weight of 257.24 g/mol. Its IUPAC name is methyl 2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
PubChem CID169238532
Molecular FormulaC11H13F2N3O2
Molecular Weight257.24 g/mol
Exact Mass257.10
IUPAC Namemethyl 2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2C[C@@H](F)[C@@H](F)C2)n1
InChIInChI=1S/C11H13F2N3O2/c1-6-3-9(10(17)18-2)15-11(14-6)16-4-7(12)8(13)5-16/h3,7-8H,4-5H2,1-2H3/t7-,8+
InChIKeyUMECZRUAGDORJW-OCAPTIKFSA-N
XLogP1.07
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate (CID 169238532) is methyl 2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(N2C[C@@H](F)[C@@H](F)C2)n1.
What is the InChIKey of methyl 2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate?
The InChIKey is UMECZRUAGDORJW-OCAPTIKFSA-N. The full InChI is InChI=1S/C11H13F2N3O2/c1-6-3-9(10(17)18-2)15-11(14-6)16-4-7(12)8(13)5-16/h3,7-8H,4-5H2,1-2H3/t7-,8+.
What are the key properties of methyl 2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate?
methyl 2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate has a molecular weight of 257.24 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 169238532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).