tert-butyl N-[(2R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-5-nitrophenyl]methoxy]propan-2-yl]carbamate

C20H28N2O6 — CID 177331796

IUPACtert-butyl N-[(2R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-5-nitrophenyl]methoxy]propan-2-yl]carbamate
SMILESC[C@H](COCc1cc(C2=CCOCC2)cc([N+](=O)[O-])c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O6/c1-14(21-19(23)28-20(2,3)4)12-27-13-15-9-17(11-18(10-15)22(24)25)16-5-7-26-8-6-16/h5,9-11,14H,6-8,12-13H2,1-4H3,(H,21,23)/t14-/m1/s1
InChIKeyZUPLJLWSWAFSLW-CQSZACIVSA-N
MW392.45 g/mol
LogP3.83
Rot. Bonds7

About tert-butyl N-[(2R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-5-nitrophenyl]methoxy]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-5-nitrophenyl]methoxy]propan-2-yl]carbamate (PubChem CID 177331796) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-5-nitrophenyl]methoxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-5-nitrophenyl]methoxy]propan-2-yl]carbamate
PubChem CID177331796
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Nametert-butyl N-[(2R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-5-nitrophenyl]methoxy]propan-2-yl]carbamate
SMILESC[C@H](COCc1cc(C2=CCOCC2)cc([N+](=O)[O-])c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O6/c1-14(21-19(23)28-20(2,3)4)12-27-13-15-9-17(11-18(10-15)22(24)25)16-5-7-26-8-6-16/h5,9-11,14H,6-8,12-13H2,1-4H3,(H,21,23)/t14-/m1/s1
InChIKeyZUPLJLWSWAFSLW-CQSZACIVSA-N
XLogP3.83
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
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

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tert-butyl N-[(2R)-1-[(3-methoxyphenyl)methoxy]propan-2-yl]carbamate
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tert-butyl N-[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]carbamate
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tert-butyl N-[2-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methoxy]ethyl]carbamate
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tert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate
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tert-butyl N-[(2S)-1-(methoxymethoxy)propan-2-yl]carbamate
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tert-butyl N-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate
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tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate
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4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-5-nitrophenyl]methoxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-5-nitrophenyl]methoxy]propan-2-yl]carbamate (CID 177331796) is tert-butyl N-[(2R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-5-nitrophenyl]methoxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-5-nitrophenyl]methoxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-5-nitrophenyl]methoxy]propan-2-yl]carbamate is C[C@H](COCc1cc(C2=CCOCC2)cc([N+](=O)[O-])c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-5-nitrophenyl]methoxy]propan-2-yl]carbamate?
The InChIKey is ZUPLJLWSWAFSLW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-14(21-19(23)28-20(2,3)4)12-27-13-15-9-17(11-18(10-15)22(24)25)16-5-7-26-8-6-16/h5,9-11,14H,6-8,12-13H2,1-4H3,(H,21,23)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-5-nitrophenyl]methoxy]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-5-nitrophenyl]methoxy]propan-2-yl]carbamate has a molecular weight of 392.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-5-nitrophenyl]methoxy]propan-2-yl]carbamate is sourced from PubChem (CID 177331796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).