methyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate

C13H18N4O4 — CID 50951180

IUPACmethyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2cnc(OC)nc2)CN1C
InChIInChI=1S/C13H18N4O4/c1-17-7-9(4-10(17)12(19)20-2)16-11(18)8-5-14-13(21-3)15-6-8/h5-6,9-10H,4,7H2,1-3H3,(H,16,18)/t9-,10-/m0/s1
InChIKeyFNENLHWWWMJNKE-UWVGGRQHSA-N
MW294.31 g/mol
LogP-0.54
Rot. Bonds4

About methyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate

methyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate (PubChem CID 50951180) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate
PubChem CID50951180
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Namemethyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2cnc(OC)nc2)CN1C
InChIInChI=1S/C13H18N4O4/c1-17-7-9(4-10(17)12(19)20-2)16-11(18)8-5-14-13(21-3)15-6-8/h5-6,9-10H,4,7H2,1-3H3,(H,16,18)/t9-,10-/m0/s1
InChIKeyFNENLHWWWMJNKE-UWVGGRQHSA-N
XLogP-0.54
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cycloheptyl-2-methoxypyrimidine-5-carboxamide
CID 51364566
methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate
CID 50972787
methyl (2S,4R)-1-methyl-4-[[4-(1H-pyrazol-5-yl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 50969312
methyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 50984598
methyl 1-methyl-4-[[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]amino]pyrrolidine-2-carboxylate
CID 75589541
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
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542
methyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate
CID 50961504
methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate
CID 50973945
2-methoxy-N-[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]pyrimidine-5-carboxamide
CID 126451545
methyl (2S,4R)-4-[(2-chloro-5-pyrazol-1-ylbenzoyl)amino]-1-methylpyrrolidine-2-carboxylate
CID 50956226

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate (CID 50951180) is methyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2cnc(OC)nc2)CN1C.
What is the InChIKey of methyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is FNENLHWWWMJNKE-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-17-7-9(4-10(17)12(19)20-2)16-11(18)8-5-14-13(21-3)15-6-8/h5-6,9-10H,4,7H2,1-3H3,(H,16,18)/t9-,10-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate has a molecular weight of 294.31 g/mol, XLogP of -0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 50951180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).