3-O-tert-butyl 1-O-methyl (1S,3S,4R)-4-ethylcyclopentane-1,3-dicarboxylate

C14H24O4 — CID 58557338

IUPAC3-O-tert-butyl 1-O-methyl (1S,3S,4R)-4-ethylcyclopentane-1,3-dicarboxylate
SMILESCC[C@@H]1C[C@H](C(=O)OC)C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O4/c1-6-9-7-10(12(15)17-5)8-11(9)13(16)18-14(2,3)4/h9-11H,6-8H2,1-5H3/t9-,10+,11+/m1/s1
InChIKeyKORIVXAQYSVDHX-VWYCJHECSA-N
MW256.34 g/mol
LogP2.55
Rot. Bonds3

About 3-O-tert-butyl 1-O-methyl (1S,3S,4R)-4-ethylcyclopentane-1,3-dicarboxylate

3-O-tert-butyl 1-O-methyl (1S,3S,4R)-4-ethylcyclopentane-1,3-dicarboxylate (PubChem CID 58557338) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl (1S,3S,4R)-4-ethylcyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl (1S,3S,4R)-4-ethylcyclopentane-1,3-dicarboxylate
PubChem CID58557338
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name3-O-tert-butyl 1-O-methyl (1S,3S,4R)-4-ethylcyclopentane-1,3-dicarboxylate
SMILESCC[C@@H]1C[C@H](C(=O)OC)C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O4/c1-6-9-7-10(12(15)17-5)8-11(9)13(16)18-14(2,3)4/h9-11H,6-8H2,1-5H3/t9-,10+,11+/m1/s1
InChIKeyKORIVXAQYSVDHX-VWYCJHECSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl (1S,3S,4R)-4-ethylcyclopentane-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl (1S,3S,4R)-4-ethylcyclopentane-1,3-dicarboxylate (CID 58557338) is 3-O-tert-butyl 1-O-methyl (1S,3S,4R)-4-ethylcyclopentane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl (1S,3S,4R)-4-ethylcyclopentane-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl (1S,3S,4R)-4-ethylcyclopentane-1,3-dicarboxylate is CC[C@@H]1C[C@H](C(=O)OC)C[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl (1S,3S,4R)-4-ethylcyclopentane-1,3-dicarboxylate?
The InChIKey is KORIVXAQYSVDHX-VWYCJHECSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-9-7-10(12(15)17-5)8-11(9)13(16)18-14(2,3)4/h9-11H,6-8H2,1-5H3/t9-,10+,11+/m1/s1.
What are the key properties of 3-O-tert-butyl 1-O-methyl (1S,3S,4R)-4-ethylcyclopentane-1,3-dicarboxylate?
3-O-tert-butyl 1-O-methyl (1S,3S,4R)-4-ethylcyclopentane-1,3-dicarboxylate has a molecular weight of 256.34 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl (1S,3S,4R)-4-ethylcyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 58557338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).