tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate

C22H35N3O5Si — CID 59455770

IUPACtert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C=C(c2ccncc2[N+](=O)[O-])CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H35N3O5Si/c1-21(2,3)29-20(26)24-17-13-15(16-11-12-23-14-18(16)25(27)28)9-10-19(17)30-31(7,8)22(4,5)6/h11-14,17,19H,9-10H2,1-8H3,(H,24,26)/t17-,19-/m1/s1
InChIKeySDTKIPICLPLRHP-IEBWSBKVSA-N
MW449.62 g/mol
LogP5.45
Rot. Bonds5

About tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate

tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate (PubChem CID 59455770) has the molecular formula C22H35N3O5Si and a molecular weight of 449.62 g/mol. Its IUPAC name is tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate
PubChem CID59455770
Molecular FormulaC22H35N3O5Si
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Nametert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C=C(c2ccncc2[N+](=O)[O-])CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H35N3O5Si/c1-21(2,3)29-20(26)24-17-13-15(16-11-12-23-14-18(16)25(27)28)9-10-19(17)30-31(7,8)22(4,5)6/h11-14,17,19H,9-10H2,1-8H3,(H,24,26)/t17-,19-/m1/s1
InChIKeySDTKIPICLPLRHP-IEBWSBKVSA-N
XLogP5.45
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,6S)-3-(3-amino-4-pyridinyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]carbamate
CID 146034032
tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
CID 68919438
[6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid
CID 67130772
tert-butyl N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-N-(3-nitro-4-pyridinyl)carbamate
CID 67130201
tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate
CID 86705252
[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate
CID 90236226
tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate
CID 59455656
(1S)-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-ol
CID 124565316
tert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]carbamate
CID 141133755
tert-butyl N-[1-(3-amino-4-pyridinyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate
CID 77419825
4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine
CID 90006100
[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69043143

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate (CID 59455770) is tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C=C(c2ccncc2[N+](=O)[O-])CC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate?
The InChIKey is SDTKIPICLPLRHP-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H35N3O5Si/c1-21(2,3)29-20(26)24-17-13-15(16-11-12-23-14-18(16)25(27)28)9-10-19(17)30-31(7,8)22(4,5)6/h11-14,17,19H,9-10H2,1-8H3,(H,24,26)/t17-,19-/m1/s1.
What are the key properties of tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate?
tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate has a molecular weight of 449.62 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 59455770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).