cis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate

C14H22O3 — CID 10900692

IUPACcis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate
SMILESC=C1CC[C@@H](C(C)(C)C)[C@@]1(C(C)=O)C(=O)OC
InChIInChI=1S/C14H22O3/c1-9-7-8-11(13(3,4)5)14(9,10(2)15)12(16)17-6/h11H,1,7-8H2,2-6H3/t11-,14+/m0/s1
InChIKeyFMSSOAAHGQJABI-SMDDNHRTSA-N
MW238.33 g/mol
LogP2.75
Rot. Bonds2

About cis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate

cis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate (PubChem CID 10900692) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is cis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate
PubChem CID10900692
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namecis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate
SMILESC=C1CC[C@@H](C(C)(C)C)[C@@]1(C(C)=O)C(=O)OC
InChIInChI=1S/C14H22O3/c1-9-7-8-11(13(3,4)5)14(9,10(2)15)12(16)17-6/h11H,1,7-8H2,2-6H3/t11-,14+/m0/s1
InChIKeyFMSSOAAHGQJABI-SMDDNHRTSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate
CID 101410563
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
trans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate
CID 100946013
methyl (4R,4aR,7aS)-4-methyl-7-methylidene-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7a-carboxylate
CID 57332862
methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate
CID 118380454
methyl 2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate
CID 71399973
methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate
CID 639206
methyl 1-methyl-2-methylidene-5-oxocyclopentane-1-carboxylate
CID 15064856
methyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
CID 101410562
[(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate
CID 12027034
cis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate
CID 10944374
methyl (1S)-1-carbamoyl-2-methylidenecyclopentane-1-carboxylate
CID 130942720

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate (CID 10900692) is cis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate is C=C1CC[C@@H](C(C)(C)C)[C@@]1(C(C)=O)C(=O)OC.
What is the InChIKey of cis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate?
The InChIKey is FMSSOAAHGQJABI-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H22O3/c1-9-7-8-11(13(3,4)5)14(9,10(2)15)12(16)17-6/h11H,1,7-8H2,2-6H3/t11-,14+/m0/s1.
What are the key properties of cis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate?
cis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 10900692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).