methyl (2R)-2-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate

C13H21N5O3 — CID 97018994

IUPACmethyl (2R)-2-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H]1C(=O)Nc1nc(C(C)C)nn1C
InChIInChI=1S/C13H21N5O3/c1-8(2)10-14-12(17(3)16-10)15-11(19)9-6-5-7-18(9)13(20)21-4/h8-9H,5-7H2,1-4H3,(H,14,15,16,19)/t9-/m1/s1
InChIKeyFJDCFQJIKQQBPA-SECBINFHSA-N
MW295.34 g/mol
LogP1.11
Rot. Bonds3

About methyl (2R)-2-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate

methyl (2R)-2-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 97018994) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID97018994
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Namemethyl (2R)-2-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H]1C(=O)Nc1nc(C(C)C)nn1C
InChIInChI=1S/C13H21N5O3/c1-8(2)10-14-12(17(3)16-10)15-11(19)9-6-5-7-18(9)13(20)21-4/h8-9H,5-7H2,1-4H3,(H,14,15,16,19)/t9-/m1/s1
InChIKeyFJDCFQJIKQQBPA-SECBINFHSA-N
XLogP1.11
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 95570941
methyl 2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754545
methyl 2-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754548
methyl 2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate;molecular hydrogen
CID 169160570
methyl 2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 115606581
methyl 2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754583
methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754602
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 110754577
methyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 95322819
2-methylpropyl (2S)-2-[(2-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126009168
propan-2-yl 2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 116654854
2-methylpropyl 2-[(2-methoxy-5-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 4317281

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R)-2-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 97018994) is methyl (2R)-2-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R)-2-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R)-2-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate is COC(=O)N1CCC[C@@H]1C(=O)Nc1nc(C(C)C)nn1C.
What is the InChIKey of methyl (2R)-2-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is FJDCFQJIKQQBPA-SECBINFHSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-8(2)10-14-12(17(3)16-10)15-11(19)9-6-5-7-18(9)13(20)21-4/h8-9H,5-7H2,1-4H3,(H,14,15,16,19)/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
methyl (2R)-2-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97018994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).