tert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate

C17H29N3O4 — CID 177364924

IUPACtert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
SMILESCn1nccc1[C@H]1CC[C@@H](COC(C)(C)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O4/c1-16(2,3)24-15(21)20-12(11-23-17(4,5)22)7-8-14(20)13-9-10-18-19(13)6/h9-10,12,14,22H,7-8,11H2,1-6H3/t12-,14+/m0/s1
InChIKeyKUFAWKRSGJEHFE-GXTWGEPZSA-N
MW339.44 g/mol
LogP2.61
Rot. Bonds4

About tert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate (PubChem CID 177364924) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
PubChem CID177364924
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Nametert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
SMILESCn1nccc1[C@H]1CC[C@@H](COC(C)(C)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O4/c1-16(2,3)24-15(21)20-12(11-23-17(4,5)22)7-8-14(20)13-9-10-18-19(13)6/h9-10,12,14,22H,7-8,11H2,1-6H3/t12-,14+/m0/s1
InChIKeyKUFAWKRSGJEHFE-GXTWGEPZSA-N
XLogP2.61
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Prop-2-enyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 57255856
tert-butyl (2R)-2-(1-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 57984177
prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 67705622
prop-2-enyl (2R,4R)-4-hydroxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 67705703
tert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 134554098
tert-butyl (2S)-2-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 134554099
Tert-butyl 5-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate
CID 162376437
tert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
CID 177364802
(2S)-3-methyl-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid
CID 100996273
(2S)-3-methyl-2-[3-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]butanoic acid
CID 100996279
Tert-butyl 3-ethyl-3-[2-(2-methylpyrazol-3-yl)ethoxy]pyrrolidine-1-carboxylate
CID 103004164
Tert-butyl 3-methyl-3-[2-(2-methylpyrazol-3-yl)ethoxy]pyrrolidine-1-carboxylate
CID 103004168

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate (CID 177364924) is tert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate is Cn1nccc1[C@H]1CC[C@@H](COC(C)(C)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is KUFAWKRSGJEHFE-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-16(2,3)24-15(21)20-12(11-23-17(4,5)22)7-8-14(20)13-9-10-18-19(13)6/h9-10,12,14,22H,7-8,11H2,1-6H3/t12-,14+/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177364924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).