tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate

C15H20N6O6S — CID 118026132

IUPACtert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1N=[N+]=[N-]
InChIInChI=1S/C15H20N6O6S/c1-15(2,3)27-14(22)17-10-8-20(9-11(10)18-19-16)28(25,26)13-7-5-4-6-12(13)21(23)24/h4-7,10-11H,8-9H2,1-3H3,(H,17,22)
InChIKeyAQCPTXGJMZLUTI-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.17
Rot. Bonds5

About tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate

tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate (PubChem CID 118026132) has the molecular formula C15H20N6O6S and a molecular weight of 412.43 g/mol. Its IUPAC name is tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
PubChem CID118026132
Molecular FormulaC15H20N6O6S
Molecular Weight412.43 g/mol
Exact Mass412.12
IUPAC Nametert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1N=[N+]=[N-]
InChIInChI=1S/C15H20N6O6S/c1-15(2,3)27-14(22)17-10-8-20(9-11(10)18-19-16)28(25,26)13-7-5-4-6-12(13)21(23)24/h4-7,10-11H,8-9H2,1-3H3,(H,17,22)
InChIKeyAQCPTXGJMZLUTI-UHFFFAOYSA-N
XLogP2.17
TPSA167.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246167
tert-butyl N-[(3R)-4-azido-1-benzylpyrrolidin-3-yl]carbamate
CID 146300594
[4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 118024625
tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate
CID 169449099
tert-butyl 3-hydroxy-3-[4-(2-nitrophenyl)sulfonylpiperazin-2-yl]azetidine-1-carboxylate
CID 67051720
benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 10669747
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
tert-butyl N-[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate
CID 176655631
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791
tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate
CID 139774830
tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 131736927
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate (CID 118026132) is tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1N=[N+]=[N-].
What is the InChIKey of tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate?
The InChIKey is AQCPTXGJMZLUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O6S/c1-15(2,3)27-14(22)17-10-8-20(9-11(10)18-19-16)28(25,26)13-7-5-4-6-12(13)21(23)24/h4-7,10-11H,8-9H2,1-3H3,(H,17,22).
What are the key properties of tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate?
tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate has a molecular weight of 412.43 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 118026132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).