tert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate

C13H21N3O2 — CID 134554098

IUPACtert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
SMILESCn1ccc([C@@H]2CCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-8-5-6-11(16)10-7-9-15(4)14-10/h7,9,11H,5-6,8H2,1-4H3/t11-/m0/s1
InChIKeyURWQNBBDZYPBKE-NSHDSACASA-N
MW251.33 g/mol
LogP2.49
Rot. Bonds1

About tert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate (PubChem CID 134554098) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
PubChem CID134554098
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nametert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
SMILESCn1ccc([C@@H]2CCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-8-5-6-11(16)10-7-9-15(4)14-10/h7,9,11H,5-6,8H2,1-4H3/t11-/m0/s1
InChIKeyURWQNBBDZYPBKE-NSHDSACASA-N
XLogP2.49
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-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

Related Compounds

rac-tert-butyl N-((3R,4S)-4-(1-methyl-1H-pyrazol-5-yl)pyrrolidin-3-yl)carbamate
CID 137964589
tert-Butyl (2-(1-methyl-1H-pyrazol-5-yl)ethyl)carbamate
CID 45097908
tert-Butyl 4-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 91604925
t-Butyl trans-2-(1-methyl-1h-pyrazol-5-yl)cyclopropylcarbamate
CID 129841762
Tert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 153332941
tert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate
CID 156705849
tert-butyl (2S,4S)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate
CID 156705862
Tert-butyl 4,4-difluoro-3-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
CID 164584625
tert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate
CID 166163798
tert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
CID 166163805
tert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate
CID 166163819
tert-butyl N-[(S)-cyclopropyl-[1-(difluoromethyl)pyrazol-3-yl]methyl]carbamate
CID 166163861

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate (CID 134554098) is tert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate is Cn1ccc([C@@H]2CCCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is URWQNBBDZYPBKE-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-8-5-6-11(16)10-7-9-15(4)14-10/h7,9,11H,5-6,8H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134554098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).