4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate

C19H31NO7 — CID 102590211

IUPAC4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](C(=O)OC(C)(C)C)[C@@H]([N+](=O)[O-])C1
InChIInChI=1S/C19H31NO7/c1-7-13(8-2)26-15-11-12(17(21)25-9-3)10-14(20(23)24)16(15)18(22)27-19(4,5)6/h11,13-16H,7-10H2,1-6H3/t14-,15+,16+/m0/s1
InChIKeyYFYSAZVMLGLYDT-ARFHVFGLSA-N
MW385.46 g/mol
LogP3.06
Rot. Bonds8

About 4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate

4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate (PubChem CID 102590211) has the molecular formula C19H31NO7 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate
PubChem CID102590211
Molecular FormulaC19H31NO7
Molecular Weight385.46 g/mol
Exact Mass385.21
IUPAC Name4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](C(=O)OC(C)(C)C)[C@@H]([N+](=O)[O-])C1
InChIInChI=1S/C19H31NO7/c1-7-13(8-2)26-15-11-12(17(21)25-9-3)10-14(20(23)24)16(15)18(22)27-19(4,5)6/h11,13-16H,7-10H2,1-6H3/t14-,15+,16+/m0/s1
InChIKeyYFYSAZVMLGLYDT-ARFHVFGLSA-N
XLogP3.06
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.06
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'}

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Related Compounds

4-O-tert-butyl 1-O-ethyl (3R,4R,5R)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate
CID 102260539
ethyl (3R,4R,5S)-4-tert-butyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58219475
ethyl (3R,4R)-4-tert-butyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58219480
ethyl (3R,4R,5R)-4-tert-butyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58219481
ethyl (3S,4R,5R)-4-tert-butyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58219504
(3R,4R)-4-methyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 68388015
ethyl (3R,4R)-4-(2-iodo-4-propyl-1,3-dioxetan-2-yl)-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 68388016
ethyl (3S,4R,5R)-5-nitro-3-pentan-3-yloxy-4-(4-propyl-1,3-dioxetan-2-yl)cyclohexene-1-carboxylate
CID 68388017
ethyl (3R,4R)-5-nitro-3-pentan-3-yloxy-4-(4-propyl-1,3-dioxetan-2-yl)cyclohexene-1-carboxylate
CID 68388018
(3S,4R,5R)-4-(3,3-dimethylbutyl)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylic acid
CID 87244565
(1R,2R)-4-ethoxycarbonyl-6-nitro-2-pentan-3-yloxycyclohex-3-ene-1-carboxylic acid
CID 88963568
ethyl (3R,4R)-4-methyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90324167

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate (CID 102590211) is 4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate is CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](C(=O)OC(C)(C)C)[C@@H]([N+](=O)[O-])C1.
What is the InChIKey of 4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate?
The InChIKey is YFYSAZVMLGLYDT-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H31NO7/c1-7-13(8-2)26-15-11-12(17(21)25-9-3)10-14(20(23)24)16(15)18(22)27-19(4,5)6/h11,13-16H,7-10H2,1-6H3/t14-,15+,16+/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate?
4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate is sourced from PubChem (CID 102590211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).