cis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate

C14H18O3 — CID 10944374

IUPACcis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate
SMILESC#CCC[C@H]1CC[C@@](C(C)=O)(C(=O)OC)C1=C
InChIInChI=1S/C14H18O3/c1-5-6-7-12-8-9-14(10(12)2,11(3)15)13(16)17-4/h1,12H,2,6-9H2,3-4H3/t12-,14+/m0/s1
InChIKeyTVDQTRIFKVXDSM-GXTWGEPZSA-N
MW234.29 g/mol
LogP2.11
Rot. Bonds4

About cis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate

cis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate (PubChem CID 10944374) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is cis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate
PubChem CID10944374
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namecis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate
SMILESC#CCC[C@H]1CC[C@@](C(C)=O)(C(=O)OC)C1=C
InChIInChI=1S/C14H18O3/c1-5-6-7-12-8-9-14(10(12)2,11(3)15)13(16)17-4/h1,12H,2,6-9H2,3-4H3/t12-,14+/m0/s1
InChIKeyTVDQTRIFKVXDSM-GXTWGEPZSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.11
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

trans-methyl (1R,3R)-1-acetyl-2-methylidene-3-propylcyclopentane-1-carboxylate
CID 100946013
dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 24973751
cis-methyl (1R,2S)-1-acetyl-2-tert-butyl-5-methylidenecyclopentane-1-carboxylate
CID 10900692
methyl (1S)-1-carbamoyl-2-methylidenecyclopentane-1-carboxylate
CID 130942720
methyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate
CID 130055263
methyl 1-amino-4-(2-methoxyethyl)cyclohexane-1-carboxylate
CID 71254204
trans-methyl (1R,2R)-1-acetyl-2-ethyl-7-methylidenecycloheptane-1-carboxylate
CID 101410563
methyl 1-(prop-2-ynylamino)cyclohexane-1-carboxylate
CID 62367369
dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
CID 71078652
methyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate
CID 65084798
methyl 3-methyl-1-(prop-2-ynylamino)cyclobutane-1-carboxylate
CID 103563578
methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate
CID 639206

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate (CID 10944374) is cis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate is C#CCC[C@H]1CC[C@@](C(C)=O)(C(=O)OC)C1=C.
What is the InChIKey of cis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate?
The InChIKey is TVDQTRIFKVXDSM-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H18O3/c1-5-6-7-12-8-9-14(10(12)2,11(3)15)13(16)17-4/h1,12H,2,6-9H2,3-4H3/t12-,14+/m0/s1.
What are the key properties of cis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate?
cis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3S)-1-acetyl-3-but-3-ynyl-2-methylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 10944374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).