tert-butyl (3S)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxypyrrolidine-1-carboxylate

C17H27N3O4 — CID 95630220

IUPACtert-butyl (3S)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxypyrrolidine-1-carboxylate
SMILESCc1cc(C)n([C@@H](C)C(=O)O[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C17H27N3O4/c1-11-9-12(2)20(18-11)13(3)15(21)23-14-7-8-19(10-14)16(22)24-17(4,5)6/h9,13-14H,7-8,10H2,1-6H3/t13-,14-/m0/s1
InChIKeyXHSUYLBVHIKDMY-KBPBESRZSA-N
MW337.42 g/mol
LogP2.61
Rot. Bonds3

About tert-butyl (3S)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxypyrrolidine-1-carboxylate (PubChem CID 95630220) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxypyrrolidine-1-carboxylate
PubChem CID95630220
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Nametert-butyl (3S)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxypyrrolidine-1-carboxylate
SMILESCc1cc(C)n([C@@H](C)C(=O)O[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C17H27N3O4/c1-11-9-12(2)20(18-11)13(3)15(21)23-14-7-8-19(10-14)16(22)24-17(4,5)6/h9,13-14H,7-8,10H2,1-6H3/t13-,14-/m0/s1
InChIKeyXHSUYLBVHIKDMY-KBPBESRZSA-N
XLogP2.61
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-cyano-4-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate
CID 96529116
[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate
CID 86953636
tert-butyl (3R)-3-(2,6-dimethylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 153376550
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl (3R)-3-carbonochloridoyloxypyrrolidine-1-carboxylate
CID 124584355
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
CID 154710918
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
tert-butyl (3S)-3-[(6-amino-4-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 170725757
tert-butyl 3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxypyrrolidine-1-carboxylate
CID 175191066
tert-butyl (3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 153376600
tert-butyl 4-carbamoyloxypiperidine-1-carboxylate
CID 21292956
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxypyrrolidine-1-carboxylate (CID 95630220) is tert-butyl (3S)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxypyrrolidine-1-carboxylate is Cc1cc(C)n([C@@H](C)C(=O)O[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl (3S)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxypyrrolidine-1-carboxylate?
The InChIKey is XHSUYLBVHIKDMY-KBPBESRZSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-11-9-12(2)20(18-11)13(3)15(21)23-14-7-8-19(10-14)16(22)24-17(4,5)6/h9,13-14H,7-8,10H2,1-6H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxypyrrolidine-1-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 95630220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).