dimethyl 3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-1H-pyrazole-4,5-dicarboxylate

C17H23N3O7 — CID 132942914

IUPACdimethyl 3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-1H-pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1[nH]nc(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1C(=O)OC
InChIInChI=1S/C17H23N3O7/c1-17(2,3)27-16(24)20-8-6-7-9(20)13(21)11-10(14(22)25-4)12(19-18-11)15(23)26-5/h9H,6-8H2,1-5H3,(H,18,19)/t9-/m0/s1
InChIKeyFZYGSSWMKHSGEF-VIFPVBQESA-N
MW381.39 g/mol
LogP1.57
Rot. Bonds4

About dimethyl 3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-1H-pyrazole-4,5-dicarboxylate

dimethyl 3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-1H-pyrazole-4,5-dicarboxylate (PubChem CID 132942914) has the molecular formula C17H23N3O7 and a molecular weight of 381.39 g/mol. Its IUPAC name is dimethyl 3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-1H-pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-1H-pyrazole-4,5-dicarboxylate
PubChem CID132942914
Molecular FormulaC17H23N3O7
Molecular Weight381.39 g/mol
Exact Mass381.15
IUPAC Namedimethyl 3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-1H-pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1[nH]nc(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1C(=O)OC
InChIInChI=1S/C17H23N3O7/c1-17(2,3)27-16(24)20-8-6-7-9(20)13(21)11-10(14(22)25-4)12(19-18-11)15(23)26-5/h9H,6-8H2,1-5H3,(H,18,19)/t9-/m0/s1
InChIKeyFZYGSSWMKHSGEF-VIFPVBQESA-N
XLogP1.57
TPSA127.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569687
tert-butyl 2-(methanidylcarbamoyl)pyrrolidine-1-carboxylate;chromium
CID 173484458
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 165389383
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 72698658
tert-butyl 2-(1,3-oxazole-2-carbonyl)pyrrolidine-1-carboxylate
CID 175539338
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-1H-pyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-1H-pyrazole-4,5-dicarboxylate (CID 132942914) is dimethyl 3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-1H-pyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-1H-pyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-1H-pyrazole-4,5-dicarboxylate is COC(=O)c1[nH]nc(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-1H-pyrazole-4,5-dicarboxylate?
The InChIKey is FZYGSSWMKHSGEF-VIFPVBQESA-N. The full InChI is InChI=1S/C17H23N3O7/c1-17(2,3)27-16(24)20-8-6-7-9(20)13(21)11-10(14(22)25-4)12(19-18-11)15(23)26-5/h9H,6-8H2,1-5H3,(H,18,19)/t9-/m0/s1.
What are the key properties of dimethyl 3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-1H-pyrazole-4,5-dicarboxylate?
dimethyl 3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-1H-pyrazole-4,5-dicarboxylate has a molecular weight of 381.39 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-1H-pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 132942914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).