tert-butyl N-[(3R,4R)-1-(2-tert-butyl-5-nitroindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate

C21H31N5O4 — CID 175904009

IUPACtert-butyl N-[(3R,4R)-1-(2-tert-butyl-5-nitroindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate
SMILESC[C@@H]1CN(c2c([N+](=O)[O-])ccc3nn(C(C)(C)C)cc23)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N5O4/c1-13-10-24(12-16(13)22-19(27)30-21(5,6)7)18-14-11-25(20(2,3)4)23-15(14)8-9-17(18)26(28)29/h8-9,11,13,16H,10,12H2,1-7H3,(H,22,27)/t13-,16+/m1/s1
InChIKeyUKEBCTHNVAUDJV-CJNGLKHVSA-N
MW417.51 g/mol
LogP4.05
Rot. Bonds3

About tert-butyl N-[(3R,4R)-1-(2-tert-butyl-5-nitroindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4R)-1-(2-tert-butyl-5-nitroindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate (PubChem CID 175904009) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-(2-tert-butyl-5-nitroindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-1-(2-tert-butyl-5-nitroindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate
PubChem CID175904009
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Nametert-butyl N-[(3R,4R)-1-(2-tert-butyl-5-nitroindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate
SMILESC[C@@H]1CN(c2c([N+](=O)[O-])ccc3nn(C(C)(C)C)cc23)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N5O4/c1-13-10-24(12-16(13)22-19(27)30-21(5,6)7)18-14-11-25(20(2,3)4)23-15(14)8-9-17(18)26(28)29/h8-9,11,13,16H,10,12H2,1-7H3,(H,22,27)/t13-,16+/m1/s1
InChIKeyUKEBCTHNVAUDJV-CJNGLKHVSA-N
XLogP4.05
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate
CID 139774830
tert-butyl N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate
CID 175904040
tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
CID 68919438
ethyl 8-chloro-1-cyclopropyl-7-[(3S,4R,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate
CID 20792079
tert-butyl N-[(3S)-1-[2-(methoxymethyl)-1-methyl-5-nitrobenzimidazol-4-yl]pyrrolidin-3-yl]carbamate
CID 168988671
[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid
CID 174068181
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 118026132
8-chloro-1-cyclopropyl-6-fluoro-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 70418522
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-1-(2-tert-butyl-5-nitroindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-1-(2-tert-butyl-5-nitroindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate (CID 175904009) is tert-butyl N-[(3R,4R)-1-(2-tert-butyl-5-nitroindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-1-(2-tert-butyl-5-nitroindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-1-(2-tert-butyl-5-nitroindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate is C[C@@H]1CN(c2c([N+](=O)[O-])ccc3nn(C(C)(C)C)cc23)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4R)-1-(2-tert-butyl-5-nitroindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate?
The InChIKey is UKEBCTHNVAUDJV-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-13-10-24(12-16(13)22-19(27)30-21(5,6)7)18-14-11-25(20(2,3)4)23-15(14)8-9-17(18)26(28)29/h8-9,11,13,16H,10,12H2,1-7H3,(H,22,27)/t13-,16+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-(2-tert-butyl-5-nitroindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4R)-1-(2-tert-butyl-5-nitroindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate has a molecular weight of 417.51 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-(2-tert-butyl-5-nitroindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 175904009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).