tert-butyl N-[[(2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]cyclohexylidene]methyl]-N-(4-methoxyphenyl)carbamate

C25H32N2O6 — CID 24939595

IUPACtert-butyl N-[[(2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]cyclohexylidene]methyl]-N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(N(C=C2CCCC[C@H]2[C@@H](C[N+](=O)[O-])c2ccco2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H32N2O6/c1-25(2,3)33-24(28)26(19-11-13-20(31-4)14-12-19)16-18-8-5-6-9-21(18)22(17-27(29)30)23-10-7-15-32-23/h7,10-16,21-22H,5-6,8-9,17H2,1-4H3/t21-,22-/m1/s1
InChIKeyFIDZCBKNBAGNKE-FGZHOGPDSA-N
MW456.54 g/mol
LogP6.16
Rot. Bonds7

About tert-butyl N-[[(2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]cyclohexylidene]methyl]-N-(4-methoxyphenyl)carbamate

tert-butyl N-[[(2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]cyclohexylidene]methyl]-N-(4-methoxyphenyl)carbamate (PubChem CID 24939595) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]cyclohexylidene]methyl]-N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]cyclohexylidene]methyl]-N-(4-methoxyphenyl)carbamate
PubChem CID24939595
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Nametert-butyl N-[[(2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]cyclohexylidene]methyl]-N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(N(C=C2CCCC[C@H]2[C@@H](C[N+](=O)[O-])c2ccco2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H32N2O6/c1-25(2,3)33-24(28)26(19-11-13-20(31-4)14-12-19)16-18-8-5-6-9-21(18)22(17-27(29)30)23-10-7-15-32-23/h7,10-16,21-22H,5-6,8-9,17H2,1-4H3/t21-,22-/m1/s1
InChIKeyFIDZCBKNBAGNKE-FGZHOGPDSA-N
XLogP6.16
TPSA95.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.16
H-Bond Donors ≤ 50
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

diethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate
CID 11786171
(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one
CID 11594291
tert-butyl N-[(1E,3S)-3-cyclohexylhexa-1,5-dienyl]-N-(4-methoxyphenyl)carbamate
CID 11783979
tert-butyl N-(furan-2-ylmethyl)-N-(4-methoxyphenyl)carbamate
CID 101207384
tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 101499858
tert-butyl N-(2,2-dibromoethenyl)-N-(4-methoxyphenyl)carbamate
CID 164687395
methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate
CID 101485455
tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate
CID 102091619
1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-3-oxopyrrolidine-1,2-dicarboxylate
CID 132568265
tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-methyl-4-phenylbut-1-enyl]carbamate
CID 11111359
tert-butyl N-(4-methoxyphenyl)-N-[(Z,3S)-3-[(2R,3R)-2-methyl-5-oxooxolan-3-yl]-3-phenylprop-1-enyl]carbamate
CID 134917783
tert-butyl N-(4-methoxyphenyl)-N-[(E)-2-methylbut-2-enyl]carbamate
CID 11680858

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]cyclohexylidene]methyl]-N-(4-methoxyphenyl)carbamate?
The IUPAC name of tert-butyl N-[[(2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]cyclohexylidene]methyl]-N-(4-methoxyphenyl)carbamate (CID 24939595) is tert-butyl N-[[(2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]cyclohexylidene]methyl]-N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]cyclohexylidene]methyl]-N-(4-methoxyphenyl)carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]cyclohexylidene]methyl]-N-(4-methoxyphenyl)carbamate is COc1ccc(N(C=C2CCCC[C@H]2[C@@H](C[N+](=O)[O-])c2ccco2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[(2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]cyclohexylidene]methyl]-N-(4-methoxyphenyl)carbamate?
The InChIKey is FIDZCBKNBAGNKE-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-25(2,3)33-24(28)26(19-11-13-20(31-4)14-12-19)16-18-8-5-6-9-21(18)22(17-27(29)30)23-10-7-15-32-23/h7,10-16,21-22H,5-6,8-9,17H2,1-4H3/t21-,22-/m1/s1.
What are the key properties of tert-butyl N-[[(2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]cyclohexylidene]methyl]-N-(4-methoxyphenyl)carbamate?
tert-butyl N-[[(2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]cyclohexylidene]methyl]-N-(4-methoxyphenyl)carbamate has a molecular weight of 456.54 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]cyclohexylidene]methyl]-N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 24939595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).