6-O-tert-butyl 1-O-methyl (3S)-4-ethyl-3-[(4-hydroxy-3-nitrophenyl)methyl]hexanedioate

C20H29NO7 — CID 129195249

IUPAC6-O-tert-butyl 1-O-methyl (3S)-4-ethyl-3-[(4-hydroxy-3-nitrophenyl)methyl]hexanedioate
SMILESCCC(CC(=O)OC(C)(C)C)[C@H](CC(=O)OC)Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H29NO7/c1-6-14(11-19(24)28-20(2,3)4)15(12-18(23)27-5)9-13-7-8-17(22)16(10-13)21(25)26/h7-8,10,14-15,22H,6,9,11-12H2,1-5H3/t14?,15-/m0/s1
InChIKeyVGYDDYJUFDHRBP-LOACHALJSA-N
MW395.45 g/mol
LogP3.78
Rot. Bonds9

About 6-O-tert-butyl 1-O-methyl (3S)-4-ethyl-3-[(4-hydroxy-3-nitrophenyl)methyl]hexanedioate

6-O-tert-butyl 1-O-methyl (3S)-4-ethyl-3-[(4-hydroxy-3-nitrophenyl)methyl]hexanedioate (PubChem CID 129195249) has the molecular formula C20H29NO7 and a molecular weight of 395.45 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-methyl (3S)-4-ethyl-3-[(4-hydroxy-3-nitrophenyl)methyl]hexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-methyl (3S)-4-ethyl-3-[(4-hydroxy-3-nitrophenyl)methyl]hexanedioate
PubChem CID129195249
Molecular FormulaC20H29NO7
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Name6-O-tert-butyl 1-O-methyl (3S)-4-ethyl-3-[(4-hydroxy-3-nitrophenyl)methyl]hexanedioate
SMILESCCC(CC(=O)OC(C)(C)C)[C@H](CC(=O)OC)Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H29NO7/c1-6-14(11-19(24)28-20(2,3)4)15(12-18(23)27-5)9-13-7-8-17(22)16(10-13)21(25)26/h7-8,10,14-15,22H,6,9,11-12H2,1-5H3/t14?,15-/m0/s1
InChIKeyVGYDDYJUFDHRBP-LOACHALJSA-N
XLogP3.78
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
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'}

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Related Compounds

tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate
CID 19751054
ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770
methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 160779487
benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 20583072
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol
CID 142924077
methyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate
CID 68675542
(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 69143732
2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 19706524
methyl (2R)-2-formamido-3-(4-hydroxy-3-nitrophenyl)-2-methylpropanoate
CID 88762421
tert-butyl N-[(2R)-5-[2-(dimethylamino)ethylamino]-1-(4-hydroxy-3-nitrophenyl)-4-methyl-5-oxopentan-2-yl]carbamate
CID 148830175
2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 174898119

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-methyl (3S)-4-ethyl-3-[(4-hydroxy-3-nitrophenyl)methyl]hexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-methyl (3S)-4-ethyl-3-[(4-hydroxy-3-nitrophenyl)methyl]hexanedioate (CID 129195249) is 6-O-tert-butyl 1-O-methyl (3S)-4-ethyl-3-[(4-hydroxy-3-nitrophenyl)methyl]hexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-methyl (3S)-4-ethyl-3-[(4-hydroxy-3-nitrophenyl)methyl]hexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-methyl (3S)-4-ethyl-3-[(4-hydroxy-3-nitrophenyl)methyl]hexanedioate is CCC(CC(=O)OC(C)(C)C)[C@H](CC(=O)OC)Cc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 6-O-tert-butyl 1-O-methyl (3S)-4-ethyl-3-[(4-hydroxy-3-nitrophenyl)methyl]hexanedioate?
The InChIKey is VGYDDYJUFDHRBP-LOACHALJSA-N. The full InChI is InChI=1S/C20H29NO7/c1-6-14(11-19(24)28-20(2,3)4)15(12-18(23)27-5)9-13-7-8-17(22)16(10-13)21(25)26/h7-8,10,14-15,22H,6,9,11-12H2,1-5H3/t14?,15-/m0/s1.
What are the key properties of 6-O-tert-butyl 1-O-methyl (3S)-4-ethyl-3-[(4-hydroxy-3-nitrophenyl)methyl]hexanedioate?
6-O-tert-butyl 1-O-methyl (3S)-4-ethyl-3-[(4-hydroxy-3-nitrophenyl)methyl]hexanedioate has a molecular weight of 395.45 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-methyl (3S)-4-ethyl-3-[(4-hydroxy-3-nitrophenyl)methyl]hexanedioate is sourced from PubChem (CID 129195249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).