trans-(2S,3R)-3-hydroxy-2-methyl-2-(2-nitroethyl)cyclopentan-1-one

C8H13NO4 — CID 131591888

IUPACtrans-(2S,3R)-3-hydroxy-2-methyl-2-(2-nitroethyl)cyclopentan-1-one
SMILESC[C@@]1(CC[N+](=O)[O-])C(=O)CC[C@H]1O
InChIInChI=1S/C8H13NO4/c1-8(4-5-9(12)13)6(10)2-3-7(8)11/h6,10H,2-5H2,1H3/t6-,8+/m1/s1
InChIKeyHQSSEMYFNRIRIK-SVRRBLITSA-N
MW187.19 g/mol
LogP0.38
Rot. Bonds3

About trans-(2S,3R)-3-hydroxy-2-methyl-2-(2-nitroethyl)cyclopentan-1-one

trans-(2S,3R)-3-hydroxy-2-methyl-2-(2-nitroethyl)cyclopentan-1-one (PubChem CID 131591888) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is trans-(2S,3R)-3-hydroxy-2-methyl-2-(2-nitroethyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,3R)-3-hydroxy-2-methyl-2-(2-nitroethyl)cyclopentan-1-one
PubChem CID131591888
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nametrans-(2S,3R)-3-hydroxy-2-methyl-2-(2-nitroethyl)cyclopentan-1-one
SMILESC[C@@]1(CC[N+](=O)[O-])C(=O)CC[C@H]1O
InChIInChI=1S/C8H13NO4/c1-8(4-5-9(12)13)6(10)2-3-7(8)11/h6,10H,2-5H2,1H3/t6-,8+/m1/s1
InChIKeyHQSSEMYFNRIRIK-SVRRBLITSA-N
XLogP0.38
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.38
H-Bond Donors ≤ 51
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

2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one
CID 85299271
cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 11230049
trans-(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11229012
trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 10725788
2-(4-nitrobutanoyl)cyclohexan-1-one
CID 580354
cis-(2S,3S)-3-hydroxy-2-methyl-2-phenylcyclopentan-1-one
CID 131179314
(1R)-3-benzyl-1-methyl-1-(2-nitroethyl)naphthalen-2-one
CID 132566313
(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one
CID 102034821
(1,2-dihydroxy-5-oxocyclopentyl)methyl acetate
CID 130146422
3-(hydroxymethyl)-2,2-dimethylcyclopentan-1-one
CID 10997135
trans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one
CID 10035179
7-(2-nitroethyl)-1-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 90867287

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3R)-3-hydroxy-2-methyl-2-(2-nitroethyl)cyclopentan-1-one?
The IUPAC name of trans-(2S,3R)-3-hydroxy-2-methyl-2-(2-nitroethyl)cyclopentan-1-one (CID 131591888) is trans-(2S,3R)-3-hydroxy-2-methyl-2-(2-nitroethyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2S,3R)-3-hydroxy-2-methyl-2-(2-nitroethyl)cyclopentan-1-one?
The canonical SMILES for trans-(2S,3R)-3-hydroxy-2-methyl-2-(2-nitroethyl)cyclopentan-1-one is C[C@@]1(CC[N+](=O)[O-])C(=O)CC[C@H]1O.
What is the InChIKey of trans-(2S,3R)-3-hydroxy-2-methyl-2-(2-nitroethyl)cyclopentan-1-one?
The InChIKey is HQSSEMYFNRIRIK-SVRRBLITSA-N. The full InChI is InChI=1S/C8H13NO4/c1-8(4-5-9(12)13)6(10)2-3-7(8)11/h6,10H,2-5H2,1H3/t6-,8+/m1/s1.
What are the key properties of trans-(2S,3R)-3-hydroxy-2-methyl-2-(2-nitroethyl)cyclopentan-1-one?
trans-(2S,3R)-3-hydroxy-2-methyl-2-(2-nitroethyl)cyclopentan-1-one has a molecular weight of 187.19 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3R)-3-hydroxy-2-methyl-2-(2-nitroethyl)cyclopentan-1-one is sourced from PubChem (CID 131591888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).