methyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate

C13H19N3O2 — CID 99857386

IUPACmethyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1ccnc(C(C)C)n1
InChIInChI=1S/C13H19N3O2/c1-9(2)12-14-7-6-11(15-12)16-8-4-5-10(16)13(17)18-3/h6-7,9-10H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKeyLMSNPQKTZDGRCB-JTQLQIEISA-N
MW249.31 g/mol
LogP1.74
Rot. Bonds3

About methyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate

methyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate (PubChem CID 99857386) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate
PubChem CID99857386
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Namemethyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1ccnc(C(C)C)n1
InChIInChI=1S/C13H19N3O2/c1-9(2)12-14-7-6-11(15-12)16-8-4-5-10(16)13(17)18-3/h6-7,9-10H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKeyLMSNPQKTZDGRCB-JTQLQIEISA-N
XLogP1.74
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-methoxycarbonylpyrrolidin-1-yl)pyrimidine-2-carboxylate
CID 66284729
methyl (2S)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrrolidine-2-carboxylate
CID 134560491
methyl 1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidine-2-carboxylate
CID 115538367
methyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 55031092
methyl 1-pyrimidin-4-ylpiperidine-2-carboxylate
CID 115538188
methyl 1-(5,6-dichloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 146387890
2-[1-(2-propan-2-ylpyrimidin-4-yl)piperidin-2-yl]acetic acid
CID 138030149
methyl 1-(4-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate
CID 43473975
methyl 1-(5-chloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62005497
1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 66290681
(2R)-1-[2,6-di(propan-2-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 122051785
(2S)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 122059747

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate (CID 99857386) is methyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1c1ccnc(C(C)C)n1.
What is the InChIKey of methyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate?
The InChIKey is LMSNPQKTZDGRCB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9(2)12-14-7-6-11(15-12)16-8-4-5-10(16)13(17)18-3/h6-7,9-10H,4-5,8H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 99857386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).