ethyl (1R,2R,3R,4R,5S)-4-acetamido-2-methyl-5-nitro-3-pentan-3-yloxycyclohexane-1-carboxylate

C17H30N2O6 — CID 70943724

IUPACethyl (1R,2R,3R,4R,5S)-4-acetamido-2-methyl-5-nitro-3-pentan-3-yloxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]([N+](=O)[O-])[C@@H](NC(C)=O)[C@H](OC(CC)CC)[C@@H]1C
InChIInChI=1S/C17H30N2O6/c1-6-12(7-2)25-16-10(4)13(17(21)24-8-3)9-14(19(22)23)15(16)18-11(5)20/h10,12-16H,6-9H2,1-5H3,(H,18,20)/t10-,13-,14+,15-,16-/m1/s1
InChIKeyWQENZFKEOMIERS-LMXXTMHSSA-N
MW358.44 g/mol
LogP1.93
Rot. Bonds8

About ethyl (1R,2R,3R,4R,5S)-4-acetamido-2-methyl-5-nitro-3-pentan-3-yloxycyclohexane-1-carboxylate

ethyl (1R,2R,3R,4R,5S)-4-acetamido-2-methyl-5-nitro-3-pentan-3-yloxycyclohexane-1-carboxylate (PubChem CID 70943724) has the molecular formula C17H30N2O6 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl (1R,2R,3R,4R,5S)-4-acetamido-2-methyl-5-nitro-3-pentan-3-yloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R,4R,5S)-4-acetamido-2-methyl-5-nitro-3-pentan-3-yloxycyclohexane-1-carboxylate
PubChem CID70943724
Molecular FormulaC17H30N2O6
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Nameethyl (1R,2R,3R,4R,5S)-4-acetamido-2-methyl-5-nitro-3-pentan-3-yloxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]([N+](=O)[O-])[C@@H](NC(C)=O)[C@H](OC(CC)CC)[C@@H]1C
InChIInChI=1S/C17H30N2O6/c1-6-12(7-2)25-16-10(4)13(17(21)24-8-3)9-14(19(22)23)15(16)18-11(5)20/h10,12-16H,6-9H2,1-5H3,(H,18,20)/t10-,13-,14+,15-,16-/m1/s1
InChIKeyWQENZFKEOMIERS-LMXXTMHSSA-N
XLogP1.93
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R,4R,5S)-4-acetamido-2-methyl-5-nitro-3-pentan-3-yloxycyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3R,4R,5S)-4-acetamido-2-methyl-5-nitro-3-pentan-3-yloxycyclohexane-1-carboxylate (CID 70943724) is ethyl (1R,2R,3R,4R,5S)-4-acetamido-2-methyl-5-nitro-3-pentan-3-yloxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R,4R,5S)-4-acetamido-2-methyl-5-nitro-3-pentan-3-yloxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R,4R,5S)-4-acetamido-2-methyl-5-nitro-3-pentan-3-yloxycyclohexane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]([N+](=O)[O-])[C@@H](NC(C)=O)[C@H](OC(CC)CC)[C@@H]1C.
What is the InChIKey of ethyl (1R,2R,3R,4R,5S)-4-acetamido-2-methyl-5-nitro-3-pentan-3-yloxycyclohexane-1-carboxylate?
The InChIKey is WQENZFKEOMIERS-LMXXTMHSSA-N. The full InChI is InChI=1S/C17H30N2O6/c1-6-12(7-2)25-16-10(4)13(17(21)24-8-3)9-14(19(22)23)15(16)18-11(5)20/h10,12-16H,6-9H2,1-5H3,(H,18,20)/t10-,13-,14+,15-,16-/m1/s1.
What are the key properties of ethyl (1R,2R,3R,4R,5S)-4-acetamido-2-methyl-5-nitro-3-pentan-3-yloxycyclohexane-1-carboxylate?
ethyl (1R,2R,3R,4R,5S)-4-acetamido-2-methyl-5-nitro-3-pentan-3-yloxycyclohexane-1-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R,4R,5S)-4-acetamido-2-methyl-5-nitro-3-pentan-3-yloxycyclohexane-1-carboxylate is sourced from PubChem (CID 70943724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).