methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate

C16H17NO3 — CID 166439618

IUPACmethyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(C#N)C[C@@H](C)[C@@H](C=O)[C@H]1c1ccccc1
InChIInChI=1S/C16H17NO3/c1-11-8-16(10-17,15(19)20-2)14(13(11)9-18)12-6-4-3-5-7-12/h3-7,9,11,13-14H,8H2,1-2H3/t11-,13-,14-,16+/m1/s1
InChIKeyRYGUQGFMVAZJFM-MEWXFMAXSA-N
MW271.32 g/mol
LogP2.31
Rot. Bonds3

About methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate

methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate (PubChem CID 166439618) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate
PubChem CID166439618
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(C#N)C[C@@H](C)[C@@H](C=O)[C@H]1c1ccccc1
InChIInChI=1S/C16H17NO3/c1-11-8-16(10-17,15(19)20-2)14(13(11)9-18)12-6-4-3-5-7-12/h3-7,9,11,13-14H,8H2,1-2H3/t11-,13-,14-,16+/m1/s1
InChIKeyRYGUQGFMVAZJFM-MEWXFMAXSA-N
XLogP2.31
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate
CID 134846251
ethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate
CID 24894966
methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate
CID 11207214
methyl (1S,2S,3S)-1-dimethoxyphosphoryl-2-formyl-3-phenylcyclopropane-1-carboxylate
CID 102140449
methyl (1S,2R,3R)-2-methyl-1,3-diphenylcyclopropane-1-carboxylate
CID 102081874
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
methyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate
CID 12883098
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 134966986
cis-methyl (1R,2R)-2-phenyl-1-(2-phenylethenyl)cyclopropane-1-carboxylate
CID 123994231
methyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate
CID 102297519
trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
CID 15565151

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate (CID 166439618) is methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate is COC(=O)[C@]1(C#N)C[C@@H](C)[C@@H](C=O)[C@H]1c1ccccc1.
What is the InChIKey of methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate?
The InChIKey is RYGUQGFMVAZJFM-MEWXFMAXSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-8-16(10-17,15(19)20-2)14(13(11)9-18)12-6-4-3-5-7-12/h3-7,9,11,13-14H,8H2,1-2H3/t11-,13-,14-,16+/m1/s1.
What are the key properties of methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate?
methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 166439618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).