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

C14H19NO3 — CID 134965689

IUPACmethyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate
SMILESC=C[C@H]1C[C@@](C#N)(C(=O)OC)[C@H](CCC)[C@H]1C=O
InChIInChI=1S/C14H19NO3/c1-4-6-12-11(8-16)10(5-2)7-14(12,9-15)13(17)18-3/h5,8,10-12H,2,4,6-7H2,1,3H3/t10-,11-,12+,14-/m0/s1
InChIKeyRHOFUIRRTLPLAG-FMSGJZPZSA-N
MW249.31 g/mol
LogP2.11
Rot. Bonds5

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

methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate (PubChem CID 134965689) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate
PubChem CID134965689
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate
SMILESC=C[C@H]1C[C@@](C#N)(C(=O)OC)[C@H](CCC)[C@H]1C=O
InChIInChI=1S/C14H19NO3/c1-4-6-12-11(8-16)10(5-2)7-14(12,9-15)13(17)18-3/h5,8,10-12H,2,4,6-7H2,1,3H3/t10-,11-,12+,14-/m0/s1
InChIKeyRHOFUIRRTLPLAG-FMSGJZPZSA-N
XLogP2.11
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-O-ethyl 1-O-methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formylcyclopentane-1,2-dicarboxylate
CID 132539790
methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-methylcyclopentane-1-carboxylate
CID 132539795
cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
CID 135043955
Methyl 2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate
CID 20334515
Isobutyl 2-cyano-5-norbornene-2-carboxylate
CID 21419268
methyl (1R,2R,3R)-2-cyano-4-oxo-3-prop-2-enylcyclopentane-1-carboxylate
CID 54461355
ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]pent-4-enoate
CID 89007803
4-(2-Cyanoethyl)-2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid
CID 89439392
cis-ethyl (1S,2R)-1-cyano-2-ethenylcyclopentane-1-carboxylate
CID 10655414
Ethyl 3-cyano-4-methyl-2-oxo-3-prop-2-enylcyclopentane-1-carboxylate
CID 10681253
Methyl 1-cyano-2-ethenylcyclopentane-1-carboxylate
CID 10888505
trans-ethyl (1R,2R)-1-cyano-2-ethenylcyclopentane-1-carboxylate
CID 15440528

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate (CID 134965689) is methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate is C=C[C@H]1C[C@@](C#N)(C(=O)OC)[C@H](CCC)[C@H]1C=O.
What is the InChIKey of methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate?
The InChIKey is RHOFUIRRTLPLAG-FMSGJZPZSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-6-12-11(8-16)10(5-2)7-14(12,9-15)13(17)18-3/h5,8,10-12H,2,4,6-7H2,1,3H3/t10-,11-,12+,14-/m0/s1.
What are the key properties of methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate?
methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate is sourced from PubChem (CID 134965689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).