tert-butyl 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate

C16H27N3O2 — CID 76717788

IUPACtert-butyl 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESCc1nn(C)c(C)c1CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27N3O2/c1-11-14(12(2)18(6)17-11)10-13-8-7-9-19(13)15(20)21-16(3,4)5/h13H,7-10H2,1-6H3
InChIKeyOAOSFHNSSXDKBG-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.98
Rot. Bonds2

About tert-butyl 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 76717788) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID76717788
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESCc1nn(C)c(C)c1CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27N3O2/c1-11-14(12(2)18(6)17-11)10-13-8-7-9-19(13)15(20)21-16(3,4)5/h13H,7-10H2,1-6H3
InChIKeyOAOSFHNSSXDKBG-UHFFFAOYSA-N
XLogP2.98
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate (CID 76717788) is tert-butyl 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate is Cc1nn(C)c(C)c1CC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is OAOSFHNSSXDKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-11-14(12(2)18(6)17-11)10-13-8-7-9-19(13)15(20)21-16(3,4)5/h13H,7-10H2,1-6H3.
What are the key properties of tert-butyl 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76717788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).