tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate

C16H22N2O5 — CID 67240772

IUPACtert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H22N2O5/c1-16(2,3)23-15(19)17-9-8-14(10-17)22-11-12-4-6-13(7-5-12)18(20)21/h4-7,14H,8-11H2,1-3H3
InChIKeyBTXIYCGNAPEPIM-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.12
Rot. Bonds4

About tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate (PubChem CID 67240772) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate
PubChem CID67240772
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nametert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H22N2O5/c1-16(2,3)23-15(19)17-9-8-14(10-17)22-11-12-4-6-13(7-5-12)18(20)21/h4-7,14H,8-11H2,1-3H3
InChIKeyBTXIYCGNAPEPIM-UHFFFAOYSA-N
XLogP3.12
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
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

tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 68530859
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 158582888
tert-butyl 4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 19796267
(4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 57040603
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 4-[2-[(4-nitrophenyl)sulfanylamino]ethoxy]piperidine-1-carboxylate
CID 174321283
tert-butyl (5S)-5-[(4-methoxyphenyl)methoxy]-3-oxoazepane-1-carboxylate
CID 129411083
tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
CID 161229306
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-1-carboxylate
CID 177318456
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate (CID 67240772) is tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate?
The InChIKey is BTXIYCGNAPEPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-16(2,3)23-15(19)17-9-8-14(10-17)22-11-12-4-6-13(7-5-12)18(20)21/h4-7,14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67240772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).