tert-butyl 3-(1H-indazol-5-ylamino)pyrrolidine-1-carboxylate

C16H22N4O2 — CID 58861993

IUPACtert-butyl 3-(1H-indazol-5-ylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-7-6-13(10-20)18-12-4-5-14-11(8-12)9-17-19-14/h4-5,8-9,13,18H,6-7,10H2,1-3H3,(H,17,19)
InChIKeyQBBSVKSSLYDDKV-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.98
Rot. Bonds2

About tert-butyl 3-(1H-indazol-5-ylamino)pyrrolidine-1-carboxylate

tert-butyl 3-(1H-indazol-5-ylamino)pyrrolidine-1-carboxylate (PubChem CID 58861993) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is tert-butyl 3-(1H-indazol-5-ylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1H-indazol-5-ylamino)pyrrolidine-1-carboxylate
PubChem CID58861993
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nametert-butyl 3-(1H-indazol-5-ylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-7-6-13(10-20)18-12-4-5-14-11(8-12)9-17-19-14/h4-5,8-9,13,18H,6-7,10H2,1-3H3,(H,17,19)
InChIKeyQBBSVKSSLYDDKV-UHFFFAOYSA-N
XLogP2.98
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(1H-indazol-5-ylamino)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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1H-indazol-5-ylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1H-indazol-5-ylamino)pyrrolidine-1-carboxylate (CID 58861993) is tert-butyl 3-(1H-indazol-5-ylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1H-indazol-5-ylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1H-indazol-5-ylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc3[nH]ncc3c2)C1.
What is the InChIKey of tert-butyl 3-(1H-indazol-5-ylamino)pyrrolidine-1-carboxylate?
The InChIKey is QBBSVKSSLYDDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-7-6-13(10-20)18-12-4-5-14-11(8-12)9-17-19-14/h4-5,8-9,13,18H,6-7,10H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl 3-(1H-indazol-5-ylamino)pyrrolidine-1-carboxylate?
tert-butyl 3-(1H-indazol-5-ylamino)pyrrolidine-1-carboxylate has a molecular weight of 302.38 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1H-indazol-5-ylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58861993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).