methyl (1S)-1-[(2R)-4-methyl-1-nitropentan-2-yl]-2-oxocyclopentane-1-carboxylate

C13H21NO5 — CID 134833078

IUPACmethyl (1S)-1-[(2R)-4-methyl-1-nitropentan-2-yl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1([C@@H](CC(C)C)C[N+](=O)[O-])CCCC1=O
InChIInChI=1S/C13H21NO5/c1-9(2)7-10(8-14(17)18)13(12(16)19-3)6-4-5-11(13)15/h9-10H,4-8H2,1-3H3/t10-,13-/m0/s1
InChIKeyPSASHRUVGBGGBH-GWCFXTLKSA-N
MW271.31 g/mol
LogP1.84
Rot. Bonds6

About methyl (1S)-1-[(2R)-4-methyl-1-nitropentan-2-yl]-2-oxocyclopentane-1-carboxylate

methyl (1S)-1-[(2R)-4-methyl-1-nitropentan-2-yl]-2-oxocyclopentane-1-carboxylate (PubChem CID 134833078) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is methyl (1S)-1-[(2R)-4-methyl-1-nitropentan-2-yl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-[(2R)-4-methyl-1-nitropentan-2-yl]-2-oxocyclopentane-1-carboxylate
PubChem CID134833078
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namemethyl (1S)-1-[(2R)-4-methyl-1-nitropentan-2-yl]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1([C@@H](CC(C)C)C[N+](=O)[O-])CCCC1=O
InChIInChI=1S/C13H21NO5/c1-9(2)7-10(8-14(17)18)13(12(16)19-3)6-4-5-11(13)15/h9-10H,4-8H2,1-3H3/t10-,13-/m0/s1
InChIKeyPSASHRUVGBGGBH-GWCFXTLKSA-N
XLogP1.84
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.84
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)-4-methyl-1-nitropentan-2-yl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl (1S)-1-[(2R)-4-methyl-1-nitropentan-2-yl]-2-oxocyclopentane-1-carboxylate (CID 134833078) is methyl (1S)-1-[(2R)-4-methyl-1-nitropentan-2-yl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-[(2R)-4-methyl-1-nitropentan-2-yl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S)-1-[(2R)-4-methyl-1-nitropentan-2-yl]-2-oxocyclopentane-1-carboxylate is COC(=O)[C@]1([C@@H](CC(C)C)C[N+](=O)[O-])CCCC1=O.
What is the InChIKey of methyl (1S)-1-[(2R)-4-methyl-1-nitropentan-2-yl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is PSASHRUVGBGGBH-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H21NO5/c1-9(2)7-10(8-14(17)18)13(12(16)19-3)6-4-5-11(13)15/h9-10H,4-8H2,1-3H3/t10-,13-/m0/s1.
What are the key properties of methyl (1S)-1-[(2R)-4-methyl-1-nitropentan-2-yl]-2-oxocyclopentane-1-carboxylate?
methyl (1S)-1-[(2R)-4-methyl-1-nitropentan-2-yl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-[(2R)-4-methyl-1-nitropentan-2-yl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 134833078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).