tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate

C17H21N3O7S — CID 71630421

IUPACtert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2nc3cc([N+](=O)[O-])ccc3o2)C1
InChIInChI=1S/C17H21N3O7S/c1-17(2,3)27-16(21)19-7-6-11(9-19)10-28(24,25)15-18-13-8-12(20(22)23)4-5-14(13)26-15/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyPVPJMCUVAOXYPF-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.77
Rot. Bonds4

About tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate (PubChem CID 71630421) has the molecular formula C17H21N3O7S and a molecular weight of 411.44 g/mol. Its IUPAC name is tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
PubChem CID71630421
Molecular FormulaC17H21N3O7S
Molecular Weight411.44 g/mol
Exact Mass411.11
IUPAC Nametert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2nc3cc([N+](=O)[O-])ccc3o2)C1
InChIInChI=1S/C17H21N3O7S/c1-17(2,3)27-16(21)19-7-6-11(9-19)10-28(24,25)15-18-13-8-12(20(22)23)4-5-14(13)26-15/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyPVPJMCUVAOXYPF-UHFFFAOYSA-N
XLogP2.77
TPSA132.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate
CID 97171431
tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167617
tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629655
tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate
CID 97171116
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171211
tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171204
tert-butyl (3R)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfonyl]pyrrolidine-1-carboxylate
CID 71629580
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97172273
tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631132
tert-butyl 3-[(5-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71302760
tert-butyl 3-[(6-nitro-2,3-dihydroindol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 10936945
tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate
CID 71629961

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate (CID 71630421) is tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2nc3cc([N+](=O)[O-])ccc3o2)C1.
What is the InChIKey of tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is PVPJMCUVAOXYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7S/c1-17(2,3)27-16(21)19-7-6-11(9-19)10-28(24,25)15-18-13-8-12(20(22)23)4-5-14(13)26-15/h4-5,8,11H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71630421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).