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

C18H32N4O2 — CID 75442711

IUPACtert-butyl 3-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]pyrrolidine-1-carboxylate
SMILESCc1nn(C)c(C)c1CCCNC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H32N4O2/c1-13-16(14(2)21(6)20-13)8-7-10-19-15-9-11-22(12-15)17(23)24-18(3,4)5/h15,19H,7-12H2,1-6H3
InChIKeyGXWVFYUVFLXAAR-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.57
Rot. Bonds5

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

tert-butyl 3-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]pyrrolidine-1-carboxylate (PubChem CID 75442711) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is tert-butyl 3-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]pyrrolidine-1-carboxylate
PubChem CID75442711
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Nametert-butyl 3-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]pyrrolidine-1-carboxylate
SMILESCc1nn(C)c(C)c1CCCNC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H32N4O2/c1-13-16(14(2)21(6)20-13)8-7-10-19-15-9-11-22(12-15)17(23)24-18(3,4)5/h15,19H,7-12H2,1-6H3
InChIKeyGXWVFYUVFLXAAR-UHFFFAOYSA-N
XLogP2.57
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]pyrrolidine-1-carboxylate (CID 75442711) is tert-butyl 3-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]pyrrolidine-1-carboxylate is Cc1nn(C)c(C)c1CCCNC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]pyrrolidine-1-carboxylate?
The InChIKey is GXWVFYUVFLXAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-13-16(14(2)21(6)20-13)8-7-10-19-15-9-11-22(12-15)17(23)24-18(3,4)5/h15,19H,7-12H2,1-6H3.
What are the key properties of tert-butyl 3-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]pyrrolidine-1-carboxylate has a molecular weight of 336.48 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 75442711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).