methyl (1S)-1-[(2R)-5-methyl-1-nitrohexan-2-yl]-2-oxocyclopentane-1-carboxylate

C14H23NO5 — CID 154715949

IUPACmethyl (1S)-1-[(2R)-5-methyl-1-nitrohexan-2-yl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1([C@@H](CCC(C)C)C[N+](=O)[O-])CCCC1=O
InChIInChI=1S/C14H23NO5/c1-10(2)6-7-11(9-15(18)19)14(13(17)20-3)8-4-5-12(14)16/h10-11H,4-9H2,1-3H3/t11-,14-/m0/s1
InChIKeyPVLWENXYWCUJCW-FZMZJTMJSA-N
MW285.34 g/mol
LogP2.23
Rot. Bonds7

About methyl (1S)-1-[(2R)-5-methyl-1-nitrohexan-2-yl]-2-oxocyclopentane-1-carboxylate

methyl (1S)-1-[(2R)-5-methyl-1-nitrohexan-2-yl]-2-oxocyclopentane-1-carboxylate (PubChem CID 154715949) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl (1S)-1-[(2R)-5-methyl-1-nitrohexan-2-yl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-[(2R)-5-methyl-1-nitrohexan-2-yl]-2-oxocyclopentane-1-carboxylate
PubChem CID154715949
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namemethyl (1S)-1-[(2R)-5-methyl-1-nitrohexan-2-yl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1([C@@H](CCC(C)C)C[N+](=O)[O-])CCCC1=O
InChIInChI=1S/C14H23NO5/c1-10(2)6-7-11(9-15(18)19)14(13(17)20-3)8-4-5-12(14)16/h10-11H,4-9H2,1-3H3/t11-,14-/m0/s1
InChIKeyPVLWENXYWCUJCW-FZMZJTMJSA-N
XLogP2.23
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 methyl (1S)-1-[(2R)-5-methyl-1-nitrohexan-2-yl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl (1S)-1-[(2R)-5-methyl-1-nitrohexan-2-yl]-2-oxocyclopentane-1-carboxylate (CID 154715949) is methyl (1S)-1-[(2R)-5-methyl-1-nitrohexan-2-yl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-[(2R)-5-methyl-1-nitrohexan-2-yl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S)-1-[(2R)-5-methyl-1-nitrohexan-2-yl]-2-oxocyclopentane-1-carboxylate is COC(=O)[C@]1([C@@H](CCC(C)C)C[N+](=O)[O-])CCCC1=O.
What is the InChIKey of methyl (1S)-1-[(2R)-5-methyl-1-nitrohexan-2-yl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is PVLWENXYWCUJCW-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H23NO5/c1-10(2)6-7-11(9-15(18)19)14(13(17)20-3)8-4-5-12(14)16/h10-11H,4-9H2,1-3H3/t11-,14-/m0/s1.
What are the key properties of methyl (1S)-1-[(2R)-5-methyl-1-nitrohexan-2-yl]-2-oxocyclopentane-1-carboxylate?
methyl (1S)-1-[(2R)-5-methyl-1-nitrohexan-2-yl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-[(2R)-5-methyl-1-nitrohexan-2-yl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 154715949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).