methyl (3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylate

C12H17N3O2 — CID 122163407

IUPACmethyl (3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ncccn2)C[C@H]1C
InChIInChI=1S/C12H17N3O2/c1-9-6-15(7-10(9)12(16)17-2)8-11-13-4-3-5-14-11/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyCTCDXBJAGBCIJN-NXEZZACHSA-N
MW235.29 g/mol
LogP0.72
Rot. Bonds3

About methyl (3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylate

methyl (3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylate (PubChem CID 122163407) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is methyl (3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylate
PubChem CID122163407
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Namemethyl (3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ncccn2)C[C@H]1C
InChIInChI=1S/C12H17N3O2/c1-9-6-15(7-10(9)12(16)17-2)8-11-13-4-3-5-14-11/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyCTCDXBJAGBCIJN-NXEZZACHSA-N
XLogP0.72
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylate (CID 122163407) is methyl (3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(Cc2ncccn2)C[C@H]1C.
What is the InChIKey of methyl (3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylate?
The InChIKey is CTCDXBJAGBCIJN-NXEZZACHSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-6-15(7-10(9)12(16)17-2)8-11-13-4-3-5-14-11/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of methyl (3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylate?
methyl (3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 122163407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).