methyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate

C9H15NO6 — CID 46220209

IUPACmethyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](O[N+](=O)[O-])[C@H](OC)C1
InChIInChI=1S/C9H15NO6/c1-14-8-5-6(9(11)15-2)3-4-7(8)16-10(12)13/h6-8H,3-5H2,1-2H3/t6-,7+,8+/m0/s1
InChIKeySQXMQQYPQZFDHG-XLPZGREQSA-N
MW233.22 g/mol
LogP0.55
Rot. Bonds4

About methyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate

methyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate (PubChem CID 46220209) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is methyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate
PubChem CID46220209
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Namemethyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](O[N+](=O)[O-])[C@H](OC)C1
InChIInChI=1S/C9H15NO6/c1-14-8-5-6(9(11)15-2)3-4-7(8)16-10(12)13/h6-8H,3-5H2,1-2H3/t6-,7+,8+/m0/s1
InChIKeySQXMQQYPQZFDHG-XLPZGREQSA-N
XLogP0.55
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.55
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

(1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid
CID 46220104
[(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate
CID 67399133
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 3,4,5-trimethoxycyclohexane-1-carboxylate
CID 121285425
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
methyl (1R,3R,4S)-3-acetyloxy-4-bromocyclohexane-1-carboxylate
CID 101131037
cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
methyl (1R)-3-hydroxycyclopentane-1-carboxylate
CID 90130718
cis-methyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 58928079
cis-methyl (1S,3R)-3-(methylamino)cyclopentane-1-carboxylate
CID 90378778
cis-methyl (1R,3S)-3-(dimethylamino)cyclopentane-1-carboxylate
CID 99996118
methyl 5-acetyl-2-methoxycyclohexane-1-carboxylate
CID 71192390

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate (CID 46220209) is methyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate is COC(=O)[C@H]1CC[C@@H](O[N+](=O)[O-])[C@H](OC)C1.
What is the InChIKey of methyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate?
The InChIKey is SQXMQQYPQZFDHG-XLPZGREQSA-N. The full InChI is InChI=1S/C9H15NO6/c1-14-8-5-6(9(11)15-2)3-4-7(8)16-10(12)13/h6-8H,3-5H2,1-2H3/t6-,7+,8+/m0/s1.
What are the key properties of methyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate?
methyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate is sourced from PubChem (CID 46220209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).