methyl 2-[(1R,2R,3aR,6aR)-1-cyano-1,2-dimethyl-6-oxo-3,4,5,6a-tetrahydro-2H-pentalen-3a-yl]acetate

C14H19NO3 — CID 164889746

IUPACmethyl 2-[(1R,2R,3aR,6aR)-1-cyano-1,2-dimethyl-6-oxo-3,4,5,6a-tetrahydro-2H-pentalen-3a-yl]acetate
SMILESCOC(=O)C[C@]12CCC(=O)[C@H]1[C@](C)(C#N)[C@H](C)C2
InChIInChI=1S/C14H19NO3/c1-9-6-14(7-11(17)18-3)5-4-10(16)12(14)13(9,2)8-15/h9,12H,4-7H2,1-3H3/t9-,12+,13-,14-/m1/s1
InChIKeyDPTSEHUNAHYFGR-GJQVQUKXSA-N
MW249.31 g/mol
LogP2.08
Rot. Bonds2

About methyl 2-[(1R,2R,3aR,6aR)-1-cyano-1,2-dimethyl-6-oxo-3,4,5,6a-tetrahydro-2H-pentalen-3a-yl]acetate

methyl 2-[(1R,2R,3aR,6aR)-1-cyano-1,2-dimethyl-6-oxo-3,4,5,6a-tetrahydro-2H-pentalen-3a-yl]acetate (PubChem CID 164889746) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 2-[(1R,2R,3aR,6aR)-1-cyano-1,2-dimethyl-6-oxo-3,4,5,6a-tetrahydro-2H-pentalen-3a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,3aR,6aR)-1-cyano-1,2-dimethyl-6-oxo-3,4,5,6a-tetrahydro-2H-pentalen-3a-yl]acetate
PubChem CID164889746
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 2-[(1R,2R,3aR,6aR)-1-cyano-1,2-dimethyl-6-oxo-3,4,5,6a-tetrahydro-2H-pentalen-3a-yl]acetate
SMILESCOC(=O)C[C@]12CCC(=O)[C@H]1[C@](C)(C#N)[C@H](C)C2
InChIInChI=1S/C14H19NO3/c1-9-6-14(7-11(17)18-3)5-4-10(16)12(14)13(9,2)8-15/h9,12H,4-7H2,1-3H3/t9-,12+,13-,14-/m1/s1
InChIKeyDPTSEHUNAHYFGR-GJQVQUKXSA-N
XLogP2.08
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(1R,2R,3aR,6aR)-1-cyano-1,2-dimethyl-6-oxo-3,4,5,6a-tetrahydro-2H-pentalen-3a-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate
CID 10987512
ethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate
CID 24754359
methyl (1S,2R,4R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate
CID 5325219
dimethyl (1S,3aS,4S,6aS)-1,4-bis(2-cyanoethyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate
CID 10522517
cis-methyl (1S,2R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate
CID 14173153
3-Carboethoxy-2-cyano-3,5-dimethylcyclopentanone
CID 12525263
Ethyl 2-cyano-1,4-diethyl-3-oxocyclopentane-1-carboxylate
CID 20472078
Ethyl 2-cyano-2-(3-oxo-2-pentylcyclopentyl)acetate
CID 21511399
Methyl 7-(3,5-diacetyl-2-cyanocyclopentyl)heptanoate
CID 21553459
Ethyl 2-(cyanomethyl)-3-oxo-2-pentylcyclopentane-1-carboxylate
CID 68140440
Methyl 4-cyano-1-methyl-2-oxo-3-pentylcyclopentanecarboxylate
CID 68452281
Methyl 5-cyano-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 166848939

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,3aR,6aR)-1-cyano-1,2-dimethyl-6-oxo-3,4,5,6a-tetrahydro-2H-pentalen-3a-yl]acetate?
The IUPAC name of methyl 2-[(1R,2R,3aR,6aR)-1-cyano-1,2-dimethyl-6-oxo-3,4,5,6a-tetrahydro-2H-pentalen-3a-yl]acetate (CID 164889746) is methyl 2-[(1R,2R,3aR,6aR)-1-cyano-1,2-dimethyl-6-oxo-3,4,5,6a-tetrahydro-2H-pentalen-3a-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,3aR,6aR)-1-cyano-1,2-dimethyl-6-oxo-3,4,5,6a-tetrahydro-2H-pentalen-3a-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2R,3aR,6aR)-1-cyano-1,2-dimethyl-6-oxo-3,4,5,6a-tetrahydro-2H-pentalen-3a-yl]acetate is COC(=O)C[C@]12CCC(=O)[C@H]1[C@](C)(C#N)[C@H](C)C2.
What is the InChIKey of methyl 2-[(1R,2R,3aR,6aR)-1-cyano-1,2-dimethyl-6-oxo-3,4,5,6a-tetrahydro-2H-pentalen-3a-yl]acetate?
The InChIKey is DPTSEHUNAHYFGR-GJQVQUKXSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-6-14(7-11(17)18-3)5-4-10(16)12(14)13(9,2)8-15/h9,12H,4-7H2,1-3H3/t9-,12+,13-,14-/m1/s1.
What are the key properties of methyl 2-[(1R,2R,3aR,6aR)-1-cyano-1,2-dimethyl-6-oxo-3,4,5,6a-tetrahydro-2H-pentalen-3a-yl]acetate?
methyl 2-[(1R,2R,3aR,6aR)-1-cyano-1,2-dimethyl-6-oxo-3,4,5,6a-tetrahydro-2H-pentalen-3a-yl]acetate has a molecular weight of 249.31 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,3aR,6aR)-1-cyano-1,2-dimethyl-6-oxo-3,4,5,6a-tetrahydro-2H-pentalen-3a-yl]acetate is sourced from PubChem (CID 164889746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).