tert-butyl N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate

C18H27N5O2 — CID 175904040

IUPACtert-butyl N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate
SMILESC[C@@H]1CN(c2c(N)ccc3c2cnn3C)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27N5O2/c1-11-9-23(10-14(11)21-17(24)25-18(2,3)4)16-12-8-20-22(5)15(12)7-6-13(16)19/h6-8,11,14H,9-10,19H2,1-5H3,(H,21,24)/t11-,14+/m1/s1
InChIKeyQUBQPCURXZXLLE-RISCZKNCSA-N
MW345.45 g/mol
LogP2.50
Rot. Bonds2

About tert-butyl N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate (PubChem CID 175904040) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate
PubChem CID175904040
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Nametert-butyl N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate
SMILESC[C@@H]1CN(c2c(N)ccc3c2cnn3C)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27N5O2/c1-11-9-23(10-14(11)21-17(24)25-18(2,3)4)16-12-8-20-22(5)15(12)7-6-13(16)19/h6-8,11,14H,9-10,19H2,1-5H3,(H,21,24)/t11-,14+/m1/s1
InChIKeyQUBQPCURXZXLLE-RISCZKNCSA-N
XLogP2.50
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate 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 N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate (CID 175904040) is tert-butyl N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate is C[C@@H]1CN(c2c(N)ccc3c2cnn3C)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate?
The InChIKey is QUBQPCURXZXLLE-RISCZKNCSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-11-9-23(10-14(11)21-17(24)25-18(2,3)4)16-12-8-20-22(5)15(12)7-6-13(16)19/h6-8,11,14H,9-10,19H2,1-5H3,(H,21,24)/t11-,14+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate has a molecular weight of 345.45 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 175904040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).