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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).