methyl 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetate

C11H19NO4 — CID 69305217

IUPACmethyl 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetate
SMILESCOC(=O)CC1(C[N+](=O)[O-])C[C@H](C)[C@@H](C)C1
InChIInChI=1S/C11H19NO4/c1-8-4-11(5-9(8)2,7-12(14)15)6-10(13)16-3/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyZALVWYZBENPWAM-IUCAKERBSA-N
MW229.28 g/mol
LogP1.88
Rot. Bonds4

About methyl 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetate

methyl 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetate (PubChem CID 69305217) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetate
PubChem CID69305217
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namemethyl 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetate
SMILESCOC(=O)CC1(C[N+](=O)[O-])C[C@H](C)[C@@H](C)C1
InChIInChI=1S/C11H19NO4/c1-8-4-11(5-9(8)2,7-12(14)15)6-10(13)16-3/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyZALVWYZBENPWAM-IUCAKERBSA-N
XLogP1.88
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.88
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

Methyl 7-[2-(nitromethyl)-5-oxocyclopentyl]heptanoate
CID 13924009
ethyl 2-[(1S,3S,5R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate
CID 129283585
Ethyl 2-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate
CID 129283586
ethyl 2-[(1S,3S,5R,6S)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate
CID 129304448
ethyl 2-[(1R,3R,5S,6R)-3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate
CID 129304459
trans-(1R,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid
CID 131525848
methyl (1S)-1-[(2R)-4-methyl-1-nitropentan-2-yl]-2-oxocyclopentane-1-carboxylate
CID 134833078
methyl (3R)-3-(nitromethyl)nonanoate
CID 134965558
methyl (1S)-1-[(2S)-4-methyl-1-nitropentan-2-yl]-2-oxocyclopentane-1-carboxylate
CID 135001192
methyl (1S)-1-[(2R)-5-methyl-1-nitrohexan-2-yl]-2-oxocyclopentane-1-carboxylate
CID 154715949
Dimethyl 2-(nitromethyl)cyclopentane-1,1-dicarboxylate
CID 85651417
Methyl 3,3-dimethyl-4-nitrononanoate
CID 10800399

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetate?
The IUPAC name of methyl 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetate (CID 69305217) is methyl 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetate?
The canonical SMILES for methyl 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetate is COC(=O)CC1(C[N+](=O)[O-])C[C@H](C)[C@@H](C)C1.
What is the InChIKey of methyl 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetate?
The InChIKey is ZALVWYZBENPWAM-IUCAKERBSA-N. The full InChI is InChI=1S/C11H19NO4/c1-8-4-11(5-9(8)2,7-12(14)15)6-10(13)16-3/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of methyl 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetate?
methyl 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetate has a molecular weight of 229.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetate is sourced from PubChem (CID 69305217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).