tert-butyl 3-[3-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrazol-1-yl]azetidine-1-carboxylate

C18H29N5O4 — CID 167940812

IUPACtert-butyl 3-[3-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCN1CCC(O)(CNC(=O)c2ccn(C3CN(C(=O)OC(C)(C)C)C3)n2)C1
InChIInChI=1S/C18H29N5O4/c1-17(2,3)27-16(25)22-9-13(10-22)23-7-5-14(20-23)15(24)19-11-18(26)6-8-21(4)12-18/h5,7,13,26H,6,8-12H2,1-4H3,(H,19,24)
InChIKeyBOSVGWBIFQMEJR-UHFFFAOYSA-N
MW379.46 g/mol
LogP0.47
Rot. Bonds4

About tert-butyl 3-[3-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 167940812) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl 3-[3-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID167940812
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Nametert-butyl 3-[3-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCN1CCC(O)(CNC(=O)c2ccn(C3CN(C(=O)OC(C)(C)C)C3)n2)C1
InChIInChI=1S/C18H29N5O4/c1-17(2,3)27-16(25)22-9-13(10-22)23-7-5-14(20-23)15(24)19-11-18(26)6-8-21(4)12-18/h5,7,13,26H,6,8-12H2,1-4H3,(H,19,24)
InChIKeyBOSVGWBIFQMEJR-UHFFFAOYSA-N
XLogP0.47
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[3-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrazol-1-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate
CID 70946310
tert-butyl 4-(3-methoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[3-[(3-methoxy-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 175991713
tert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate
CID 145116232
tert-butyl 8-cyclopropyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 153403871
tert-butyl 4-hydroxy-4-[(3-methoxyanilino)methyl]piperidine-1-carboxylate
CID 126847258
tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
CID 107092126
tert-butyl 3-(3-hydroxy-3-methylazetidin-1-yl)azetidine-1-carboxylate
CID 59605621
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl 7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 118994126
tert-butyl 3-(aminooxymethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 105490874
tert-butyl (9S)-2-[ethyl(methyl)amino]-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl (9R)-2-[ethyl(methyl)amino]-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;methane
CID 158052304
tert-butyl 4-(1-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 145108987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrazol-1-yl]azetidine-1-carboxylate (CID 167940812) is tert-butyl 3-[3-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrazol-1-yl]azetidine-1-carboxylate is CN1CCC(O)(CNC(=O)c2ccn(C3CN(C(=O)OC(C)(C)C)C3)n2)C1.
What is the InChIKey of tert-butyl 3-[3-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is BOSVGWBIFQMEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-17(2,3)27-16(25)22-9-13(10-22)23-7-5-14(20-23)15(24)19-11-18(26)6-8-21(4)12-18/h5,7,13,26H,6,8-12H2,1-4H3,(H,19,24).
What are the key properties of tert-butyl 3-[3-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 167940812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).