methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate

C10H15N5O3 — CID 50972787

IUPACmethyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ncn[nH]2)CN1C
InChIInChI=1S/C10H15N5O3/c1-15-4-6(3-7(15)10(17)18-2)13-9(16)8-11-5-12-14-8/h5-7H,3-4H2,1-2H3,(H,13,16)(H,11,12,14)/t6-,7-/m0/s1
InChIKeyCHUNRTUPXWOHSQ-BQBZGAKWSA-N
MW253.26 g/mol
LogP-1.22
Rot. Bonds3

About methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate

methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate (PubChem CID 50972787) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate
PubChem CID50972787
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Namemethyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ncn[nH]2)CN1C
InChIInChI=1S/C10H15N5O3/c1-15-4-6(3-7(15)10(17)18-2)13-9(16)8-11-5-12-14-8/h5-7H,3-4H2,1-2H3,(H,13,16)(H,11,12,14)/t6-,7-/m0/s1
InChIKeyCHUNRTUPXWOHSQ-BQBZGAKWSA-N
XLogP-1.22
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate
CID 50951180
N-(1-methylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide
CID 67184534
methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 50969312
methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate
CID 50976126
methyl (2S,4R)-1-methyl-4-[(3-oxo-4H-quinoxaline-2-carbonyl)amino]pyrrolidine-2-carboxylate
CID 50952721
N-(3,3,5-trimethylcyclohexyl)-1H-1,2,4-triazole-5-carboxamide
CID 2914105
methyl 1-methyl-4-[[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]pyrrolidine-2-carboxylate
CID 75589541
N-[(3R)-oxolan-3-yl]-1H-1,2,4-triazole-5-carboxamide
CID 178044684
methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate
CID 50956226
methyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 50984598
methyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate
CID 50959237
N-(2,2-dimethylcyclobutyl)-1H-1,2,4-triazole-5-carboxamide
CID 130556518

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate (CID 50972787) is methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2ncn[nH]2)CN1C.
What is the InChIKey of methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate?
The InChIKey is CHUNRTUPXWOHSQ-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H15N5O3/c1-15-4-6(3-7(15)10(17)18-2)13-9(16)8-11-5-12-14-8/h5-7H,3-4H2,1-2H3,(H,13,16)(H,11,12,14)/t6-,7-/m0/s1.
What are the key properties of methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate has a molecular weight of 253.26 g/mol, XLogP of -1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 50972787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).