trans-methyl (1S,2R)-1-but-3-enyl-2-methoxycyclopentane-1-carboxylate

C12H20O3 — CID 10751031

IUPACtrans-methyl (1S,2R)-1-but-3-enyl-2-methoxycyclopentane-1-carboxylate
SMILESC=CCC[C@@]1(C(=O)OC)CCC[C@H]1OC
InChIInChI=1S/C12H20O3/c1-4-5-8-12(11(13)15-3)9-6-7-10(12)14-2/h4,10H,1,5-9H2,2-3H3/t10-,12-/m1/s1
InChIKeyTXOCDAGRTBICBW-ZYHUDNBSSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds5

About trans-methyl (1S,2R)-1-but-3-enyl-2-methoxycyclopentane-1-carboxylate

trans-methyl (1S,2R)-1-but-3-enyl-2-methoxycyclopentane-1-carboxylate (PubChem CID 10751031) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is trans-methyl (1S,2R)-1-but-3-enyl-2-methoxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-1-but-3-enyl-2-methoxycyclopentane-1-carboxylate
PubChem CID10751031
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametrans-methyl (1S,2R)-1-but-3-enyl-2-methoxycyclopentane-1-carboxylate
SMILESC=CCC[C@@]1(C(=O)OC)CCC[C@H]1OC
InChIInChI=1S/C12H20O3/c1-4-5-8-12(11(13)15-3)9-6-7-10(12)14-2/h4,10H,1,5-9H2,2-3H3/t10-,12-/m1/s1
InChIKeyTXOCDAGRTBICBW-ZYHUDNBSSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-1-but-3-enyl-2-methoxycyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-1-but-3-enyl-2-methoxycyclopentane-1-carboxylate (CID 10751031) is trans-methyl (1S,2R)-1-but-3-enyl-2-methoxycyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-1-but-3-enyl-2-methoxycyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-1-but-3-enyl-2-methoxycyclopentane-1-carboxylate is C=CCC[C@@]1(C(=O)OC)CCC[C@H]1OC.
What is the InChIKey of trans-methyl (1S,2R)-1-but-3-enyl-2-methoxycyclopentane-1-carboxylate?
The InChIKey is TXOCDAGRTBICBW-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-8-12(11(13)15-3)9-6-7-10(12)14-2/h4,10H,1,5-9H2,2-3H3/t10-,12-/m1/s1.
What are the key properties of trans-methyl (1S,2R)-1-but-3-enyl-2-methoxycyclopentane-1-carboxylate?
trans-methyl (1S,2R)-1-but-3-enyl-2-methoxycyclopentane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-1-but-3-enyl-2-methoxycyclopentane-1-carboxylate is sourced from PubChem (CID 10751031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).