ethyl (1S,2R,3S)-1-cyano-3-methyl-3-nitro-2-(2-oxopropyl)cyclopentane-1-carboxylate

C13H18N2O5 — CID 10684286

IUPACethyl (1S,2R,3S)-1-cyano-3-methyl-3-nitro-2-(2-oxopropyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)CC[C@](C)([N+](=O)[O-])[C@@H]1CC(C)=O
InChIInChI=1S/C13H18N2O5/c1-4-20-11(17)13(8-14)6-5-12(3,15(18)19)10(13)7-9(2)16/h10H,4-7H2,1-3H3/t10-,12-,13+/m0/s1
InChIKeyNRGRMPKZPAROMW-WCFLWFBJSA-N
MW282.30 g/mol
LogP1.48
Rot. Bonds5

About ethyl (1S,2R,3S)-1-cyano-3-methyl-3-nitro-2-(2-oxopropyl)cyclopentane-1-carboxylate

ethyl (1S,2R,3S)-1-cyano-3-methyl-3-nitro-2-(2-oxopropyl)cyclopentane-1-carboxylate (PubChem CID 10684286) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl (1S,2R,3S)-1-cyano-3-methyl-3-nitro-2-(2-oxopropyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3S)-1-cyano-3-methyl-3-nitro-2-(2-oxopropyl)cyclopentane-1-carboxylate
PubChem CID10684286
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nameethyl (1S,2R,3S)-1-cyano-3-methyl-3-nitro-2-(2-oxopropyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)CC[C@](C)([N+](=O)[O-])[C@@H]1CC(C)=O
InChIInChI=1S/C13H18N2O5/c1-4-20-11(17)13(8-14)6-5-12(3,15(18)19)10(13)7-9(2)16/h10H,4-7H2,1-3H3/t10-,12-,13+/m0/s1
InChIKeyNRGRMPKZPAROMW-WCFLWFBJSA-N
XLogP1.48
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.48
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

ethyl (1S,2R,3R,4S)-1,3-dicyano-4-hydroxy-3-methyl-2-(2-oxopropyl)cyclohexane-1-carboxylate
CID 100994091
ethyl 1-cyano-2-fluorocyclopropane-1-carboxylate
CID 117058548
cis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate
CID 10983385
diethyl (3R)-4,4-dicyano-3-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)piperidine-2,2-dicarboxylate
CID 101156763
ethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate
CID 122376682
cis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate
CID 102578477
ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate
CID 5255000
ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate
CID 124746002
ethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate
CID 124748876
ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate
CID 121001949
ethyl 8-methyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 171935283
ethyl 8-ethoxy-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 129073640

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3S)-1-cyano-3-methyl-3-nitro-2-(2-oxopropyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3S)-1-cyano-3-methyl-3-nitro-2-(2-oxopropyl)cyclopentane-1-carboxylate (CID 10684286) is ethyl (1S,2R,3S)-1-cyano-3-methyl-3-nitro-2-(2-oxopropyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3S)-1-cyano-3-methyl-3-nitro-2-(2-oxopropyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3S)-1-cyano-3-methyl-3-nitro-2-(2-oxopropyl)cyclopentane-1-carboxylate is CCOC(=O)[C@@]1(C#N)CC[C@](C)([N+](=O)[O-])[C@@H]1CC(C)=O.
What is the InChIKey of ethyl (1S,2R,3S)-1-cyano-3-methyl-3-nitro-2-(2-oxopropyl)cyclopentane-1-carboxylate?
The InChIKey is NRGRMPKZPAROMW-WCFLWFBJSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-4-20-11(17)13(8-14)6-5-12(3,15(18)19)10(13)7-9(2)16/h10H,4-7H2,1-3H3/t10-,12-,13+/m0/s1.
What are the key properties of ethyl (1S,2R,3S)-1-cyano-3-methyl-3-nitro-2-(2-oxopropyl)cyclopentane-1-carboxylate?
ethyl (1S,2R,3S)-1-cyano-3-methyl-3-nitro-2-(2-oxopropyl)cyclopentane-1-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3S)-1-cyano-3-methyl-3-nitro-2-(2-oxopropyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 10684286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).