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'}

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Related Compounds

tert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate
CID 139414082
tert-butyl N-[(3R,4R)-1-(2-tert-butyl-5-nitroindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate
CID 175904009
tert-butyl N-(5-methoxy-1-methylindazol-4-yl)carbamate
CID 171597790
tert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate
CID 177282312
tert-butyl N-[(3R,4R)-1-(3-amino-4-pyridinyl)-4-fluoropiperidin-3-yl]carbamate
CID 58386807
tert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate
CID 90056226
tert-butyl N-[1-(3-amino-4-pyridinyl)-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-3-yl]carbamate
CID 123745962
tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate
CID 139774830
tert-butyl N-[(3S,4S)-1-(4-chloro-2,6-dimethylbenzoyl)-4-methylpyrrolidin-3-yl]carbamate
CID 170961159
tert-butyl 4-(4-amino-1-methylpyrazol-5-yl)-3-methylpiperazine-1-carboxylate
CID 89456401
difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 10768331
tert-butyl N-[2-[(1,2,5-trimethylpiperidin-4-yl)amino]cyclopropyl]carbamate
CID 107237764

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).