tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate

C18H24N2O7 — CID 146225322

IUPACtert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H24N2O7/c1-18(2,3)27-16(21)19-11-5-4-6-14(19)12-25-17(22)26-15-9-7-13(8-10-15)20(23)24/h7-10,14H,4-6,11-12H2,1-3H3/t14-/m1/s1
InChIKeyQZEVYUOKBHWPAE-CQSZACIVSA-N
MW380.40 g/mol
LogP3.90
Rot. Bonds4

About tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate (PubChem CID 146225322) has the molecular formula C18H24N2O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate
PubChem CID146225322
Molecular FormulaC18H24N2O7
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Nametert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H24N2O7/c1-18(2,3)27-16(21)19-11-5-4-6-14(19)12-25-17(22)26-15-9-7-13(8-10-15)20(23)24/h7-10,14H,4-6,11-12H2,1-3H3/t14-/m1/s1
InChIKeyQZEVYUOKBHWPAE-CQSZACIVSA-N
XLogP3.90
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride
CID 118057504
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-nitrophenoxy)methyl]pyrrolidine-1-carboxylate
CID 162029608
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173566
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172835
tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97173308
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173584
(4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate
CID 99868555
tert-butyl (2R)-2-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173757
tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 86614206
tert-butyl 2-(aminooxymethyl)piperidine-1-carboxylate
CID 82040400
tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate (CID 146225322) is tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate?
The InChIKey is QZEVYUOKBHWPAE-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N2O7/c1-18(2,3)27-16(21)19-11-5-4-6-14(19)12-25-17(22)26-15-9-7-13(8-10-15)20(23)24/h7-10,14H,4-6,11-12H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 146225322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).