tert-butyl 2-hydroxy-4-(4-nitrophenyl)pyrrolidine-1-carboxylate

C15H20N2O5 — CID 11347371

IUPACtert-butyl 2-hydroxy-4-(4-nitrophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc([N+](=O)[O-])cc2)CC1O
InChIInChI=1S/C15H20N2O5/c1-15(2,3)22-14(19)16-9-11(8-13(16)18)10-4-6-12(7-5-10)17(20)21/h4-7,11,13,18H,8-9H2,1-3H3
InChIKeyQUDPVYQKHFSQQZ-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.64
Rot. Bonds2

About tert-butyl 2-hydroxy-4-(4-nitrophenyl)pyrrolidine-1-carboxylate

tert-butyl 2-hydroxy-4-(4-nitrophenyl)pyrrolidine-1-carboxylate (PubChem CID 11347371) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-4-(4-nitrophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-4-(4-nitrophenyl)pyrrolidine-1-carboxylate
PubChem CID11347371
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Nametert-butyl 2-hydroxy-4-(4-nitrophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc([N+](=O)[O-])cc2)CC1O
InChIInChI=1S/C15H20N2O5/c1-15(2,3)22-14(19)16-9-11(8-13(16)18)10-4-6-12(7-5-10)17(20)21/h4-7,11,13,18H,8-9H2,1-3H3
InChIKeyQUDPVYQKHFSQQZ-UHFFFAOYSA-N
XLogP2.64
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(2-Nitrophenyl)propoxycarbonyl piperidine
CID 11702029
Tert-butyl 4-(2-fluoro-4-nitrophenyl)-3-hydroxypiperidine-1-carboxylate
CID 176335311
tert-butyl (3R)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 176741713
tert-butyl (2R,4R)-2-hydroxy-4-(4-nitrophenyl)-6-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 24881762
tert-butyl (2S,4R)-2-hydroxy-4-(4-nitrophenyl)-6-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 24881763
Tert-butyl 3-(4-nitrophenyl)-2,3-dihydropyrrole-1-carboxylate
CID 83379876
tert-butyl (4R)-2-hydroxy-4-(4-nitrophenyl)-6-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 101863560
1-[(4R)-2-hydroxy-6-(3-methylphenyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 102396329
tert-butyl (3S,5S)-5-hydroxy-3-(4-nitrophenyl)-1,2-oxazolidine-2-carboxylate
CID 102403582
Tert-butyl 3-[(5-fluoro-2-nitrophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 113587284
4-(4-Nitrophenyl)butyl 3-hydroxypyrrolidine-1-carboxylate
CID 6733648
4-(4-nitrophenyl)butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate
CID 6735358

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-4-(4-nitrophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-hydroxy-4-(4-nitrophenyl)pyrrolidine-1-carboxylate (CID 11347371) is tert-butyl 2-hydroxy-4-(4-nitrophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-hydroxy-4-(4-nitrophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-hydroxy-4-(4-nitrophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc([N+](=O)[O-])cc2)CC1O.
What is the InChIKey of tert-butyl 2-hydroxy-4-(4-nitrophenyl)pyrrolidine-1-carboxylate?
The InChIKey is QUDPVYQKHFSQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-15(2,3)22-14(19)16-9-11(8-13(16)18)10-4-6-12(7-5-10)17(20)21/h4-7,11,13,18H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-hydroxy-4-(4-nitrophenyl)pyrrolidine-1-carboxylate?
tert-butyl 2-hydroxy-4-(4-nitrophenyl)pyrrolidine-1-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-4-(4-nitrophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11347371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).