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

C18H32N4O2 — CID 75471873

IUPACtert-butyl 3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]pyrrolidine-1-carboxylate
SMILESCc1nn(C)c(C)c1CC(C)NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H32N4O2/c1-12(10-16-13(2)20-21(7)14(16)3)19-15-8-9-22(11-15)17(23)24-18(4,5)6/h12,15,19H,8-11H2,1-7H3
InChIKeyJRFSAQFWJDFKTD-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.57
Rot. Bonds4

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

tert-butyl 3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]pyrrolidine-1-carboxylate (PubChem CID 75471873) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is tert-butyl 3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]pyrrolidine-1-carboxylate
PubChem CID75471873
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Nametert-butyl 3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]pyrrolidine-1-carboxylate
SMILESCc1nn(C)c(C)c1CC(C)NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H32N4O2/c1-12(10-16-13(2)20-21(7)14(16)3)19-15-8-9-22(11-15)17(23)24-18(4,5)6/h12,15,19H,8-11H2,1-7H3
InChIKeyJRFSAQFWJDFKTD-UHFFFAOYSA-N
XLogP2.57
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]pyrrolidine-1-carboxylate (CID 75471873) is tert-butyl 3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]pyrrolidine-1-carboxylate is Cc1nn(C)c(C)c1CC(C)NC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]pyrrolidine-1-carboxylate?
The InChIKey is JRFSAQFWJDFKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-12(10-16-13(2)20-21(7)14(16)3)19-15-8-9-22(11-15)17(23)24-18(4,5)6/h12,15,19H,8-11H2,1-7H3.
What are the key properties of tert-butyl 3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]pyrrolidine-1-carboxylate has a molecular weight of 336.48 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 75471873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).