tert-butyl 2-[3-(4-nitrobenzoyl)oxy-3-phenylbutyl]pyrrolidine-1-carboxylate

C26H32N2O6 — CID 142507280

IUPACtert-butyl 2-[3-(4-nitrobenzoyl)oxy-3-phenylbutyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCC(C)(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C26H32N2O6/c1-25(2,3)34-24(30)27-18-8-11-21(27)16-17-26(4,20-9-6-5-7-10-20)33-23(29)19-12-14-22(15-13-19)28(31)32/h5-7,9-10,12-15,21H,8,11,16-18H2,1-4H3
InChIKeyMCVGRUGHDNLUHB-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.85
Rot. Bonds7

About tert-butyl 2-[3-(4-nitrobenzoyl)oxy-3-phenylbutyl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-(4-nitrobenzoyl)oxy-3-phenylbutyl]pyrrolidine-1-carboxylate (PubChem CID 142507280) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-nitrobenzoyl)oxy-3-phenylbutyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-nitrobenzoyl)oxy-3-phenylbutyl]pyrrolidine-1-carboxylate
PubChem CID142507280
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Nametert-butyl 2-[3-(4-nitrobenzoyl)oxy-3-phenylbutyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCC(C)(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C26H32N2O6/c1-25(2,3)34-24(30)27-18-8-11-21(27)16-17-26(4,20-9-6-5-7-10-20)33-23(29)19-12-14-22(15-13-19)28(31)32/h5-7,9-10,12-15,21H,8,11,16-18H2,1-4H3
InChIKeyMCVGRUGHDNLUHB-UHFFFAOYSA-N
XLogP5.85
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2S)-2-[(2S)-3-[methyl(diphenyl)silyl]-2-(4-nitrobenzoyl)oxypropyl]pyrrolidine-1-carboxylate
CID 166022786
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-nitrophenoxy)methyl]pyrrolidine-1-carboxylate
CID 162029608
tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97173308
tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate
CID 164875537
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172835
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate
CID 146225322
tert-butyl (2S)-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate
CID 122386269
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173566
tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 86614206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-nitrobenzoyl)oxy-3-phenylbutyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(4-nitrobenzoyl)oxy-3-phenylbutyl]pyrrolidine-1-carboxylate (CID 142507280) is tert-butyl 2-[3-(4-nitrobenzoyl)oxy-3-phenylbutyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(4-nitrobenzoyl)oxy-3-phenylbutyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(4-nitrobenzoyl)oxy-3-phenylbutyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CCC(C)(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[3-(4-nitrobenzoyl)oxy-3-phenylbutyl]pyrrolidine-1-carboxylate?
The InChIKey is MCVGRUGHDNLUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-25(2,3)34-24(30)27-18-8-11-21(27)16-17-26(4,20-9-6-5-7-10-20)33-23(29)19-12-14-22(15-13-19)28(31)32/h5-7,9-10,12-15,21H,8,11,16-18H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(4-nitrobenzoyl)oxy-3-phenylbutyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[3-(4-nitrobenzoyl)oxy-3-phenylbutyl]pyrrolidine-1-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-nitrobenzoyl)oxy-3-phenylbutyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142507280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).