ethyl (4S,5S)-4-methyl-5-nitrocyclohexene-1-carboxylate

C10H15NO4 — CID 102322914

IUPACethyl (4S,5S)-4-methyl-5-nitrocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC[C@H](C)[C@@H]([N+](=O)[O-])C1
InChIInChI=1S/C10H15NO4/c1-3-15-10(12)8-5-4-7(2)9(6-8)11(13)14/h5,7,9H,3-4,6H2,1-2H3/t7-,9-/m0/s1
InChIKeyUJVNPQRBQCLOSO-CBAPKCEASA-N
MW213.23 g/mol
LogP1.55
Rot. Bonds3

About ethyl (4S,5S)-4-methyl-5-nitrocyclohexene-1-carboxylate

ethyl (4S,5S)-4-methyl-5-nitrocyclohexene-1-carboxylate (PubChem CID 102322914) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is ethyl (4S,5S)-4-methyl-5-nitrocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-4-methyl-5-nitrocyclohexene-1-carboxylate
PubChem CID102322914
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Nameethyl (4S,5S)-4-methyl-5-nitrocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC[C@H](C)[C@@H]([N+](=O)[O-])C1
InChIInChI=1S/C10H15NO4/c1-3-15-10(12)8-5-4-7(2)9(6-8)11(13)14/h5,7,9H,3-4,6H2,1-2H3/t7-,9-/m0/s1
InChIKeyUJVNPQRBQCLOSO-CBAPKCEASA-N
XLogP1.55
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate
CID 102590211
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 (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
(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
ethyl (3R,4R,5R)-4-methyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90324197

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-4-methyl-5-nitrocyclohexene-1-carboxylate?
The IUPAC name of ethyl (4S,5S)-4-methyl-5-nitrocyclohexene-1-carboxylate (CID 102322914) is ethyl (4S,5S)-4-methyl-5-nitrocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-4-methyl-5-nitrocyclohexene-1-carboxylate?
The canonical SMILES for ethyl (4S,5S)-4-methyl-5-nitrocyclohexene-1-carboxylate is CCOC(=O)C1=CC[C@H](C)[C@@H]([N+](=O)[O-])C1.
What is the InChIKey of ethyl (4S,5S)-4-methyl-5-nitrocyclohexene-1-carboxylate?
The InChIKey is UJVNPQRBQCLOSO-CBAPKCEASA-N. The full InChI is InChI=1S/C10H15NO4/c1-3-15-10(12)8-5-4-7(2)9(6-8)11(13)14/h5,7,9H,3-4,6H2,1-2H3/t7-,9-/m0/s1.
What are the key properties of ethyl (4S,5S)-4-methyl-5-nitrocyclohexene-1-carboxylate?
ethyl (4S,5S)-4-methyl-5-nitrocyclohexene-1-carboxylate has a molecular weight of 213.23 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-4-methyl-5-nitrocyclohexene-1-carboxylate is sourced from PubChem (CID 102322914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).