[(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 1-tert-butyl-3-cyclopropylpyrazole-5-carboxylate

C22H35N3O4 — CID 95787372

IUPAC[(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 1-tert-butyl-3-cyclopropylpyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)CN1CCC[C@@H]1COC(=O)c1cc(C2CC2)nn1C(C)(C)C
InChIInChI=1S/C22H35N3O4/c1-21(2,3)25-18(12-17(23-25)15-9-10-15)20(27)28-14-16-8-7-11-24(16)13-19(26)29-22(4,5)6/h12,15-16H,7-11,13-14H2,1-6H3/t16-/m1/s1
InChIKeyXYPJHVFJJOYACL-MRXNPFEDSA-N
MW405.54 g/mol
LogP3.48
Rot. Bonds6

About [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 1-tert-butyl-3-cyclopropylpyrazole-5-carboxylate

[(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 1-tert-butyl-3-cyclopropylpyrazole-5-carboxylate (PubChem CID 95787372) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 1-tert-butyl-3-cyclopropylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 1-tert-butyl-3-cyclopropylpyrazole-5-carboxylate
PubChem CID95787372
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name[(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 1-tert-butyl-3-cyclopropylpyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)CN1CCC[C@@H]1COC(=O)c1cc(C2CC2)nn1C(C)(C)C
InChIInChI=1S/C22H35N3O4/c1-21(2,3)25-18(12-17(23-25)15-9-10-15)20(27)28-14-16-8-7-11-24(16)13-19(26)29-22(4,5)6/h12,15-16H,7-11,13-14H2,1-6H3/t16-/m1/s1
InChIKeyXYPJHVFJJOYACL-MRXNPFEDSA-N
XLogP3.48
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-(2-ethylpyrrolidin-1-yl)acetate
CID 67953868
tert-butyl 2-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]acetate
CID 68999684
tert-butyl N-[1-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperidin-4-yl]carbamate
CID 55869656
tert-butyl 2-[2-(5-chloro-6-methoxy-3-pyridinyl)pyrrolidin-1-yl]acetate
CID 171648311
[1-(1-tert-butyl-3-cyclopropylpyrazole-5-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55740621
tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
CID 165440433
[4-(ethylcarbamoylamino)cyclohexyl] 1-tert-butyl-3-cyclopropylpyrazole-5-carboxylate
CID 47591585
1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 1-tert-butyl-3-cyclopropylpyrazole-5-carboxylate
CID 71936073
ethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate
CID 101407047
1-tert-butyl-3-cyclopropyl-N-[2-(2-methylpropanoylamino)ethyl]pyrazole-5-carboxamide
CID 47039503
methyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 155797910
tert-butyl 5-amino-3-cyclopropylpyrazole-1-carboxylate
CID 11356513

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 1-tert-butyl-3-cyclopropylpyrazole-5-carboxylate?
The IUPAC name of [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 1-tert-butyl-3-cyclopropylpyrazole-5-carboxylate (CID 95787372) is [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 1-tert-butyl-3-cyclopropylpyrazole-5-carboxylate.
What is the SMILES notation for [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 1-tert-butyl-3-cyclopropylpyrazole-5-carboxylate?
The canonical SMILES for [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 1-tert-butyl-3-cyclopropylpyrazole-5-carboxylate is CC(C)(C)OC(=O)CN1CCC[C@@H]1COC(=O)c1cc(C2CC2)nn1C(C)(C)C.
What is the InChIKey of [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 1-tert-butyl-3-cyclopropylpyrazole-5-carboxylate?
The InChIKey is XYPJHVFJJOYACL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-21(2,3)25-18(12-17(23-25)15-9-10-15)20(27)28-14-16-8-7-11-24(16)13-19(26)29-22(4,5)6/h12,15-16H,7-11,13-14H2,1-6H3/t16-/m1/s1.
What are the key properties of [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 1-tert-butyl-3-cyclopropylpyrazole-5-carboxylate?
[(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 1-tert-butyl-3-cyclopropylpyrazole-5-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 1-tert-butyl-3-cyclopropylpyrazole-5-carboxylate is sourced from PubChem (CID 95787372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).