tert-butyl 2-(2-fluoro-3-methylbutyl)-3-methoxy-4-(methoxymethyl)cyclopentane-1-carboxylate

C18H33FO4 — CID 131967741

IUPACtert-butyl 2-(2-fluoro-3-methylbutyl)-3-methoxy-4-(methoxymethyl)cyclopentane-1-carboxylate
SMILESCOCC1CC(C(=O)OC(C)(C)C)C(CC(F)C(C)C)C1OC
InChIInChI=1S/C18H33FO4/c1-11(2)15(19)9-13-14(17(20)23-18(3,4)5)8-12(10-21-6)16(13)22-7/h11-16H,8-10H2,1-7H3
InChIKeyJHRQKSGUZAZQGV-UHFFFAOYSA-N
MW332.46 g/mol
LogP3.63
Rot. Bonds7

About tert-butyl 2-(2-fluoro-3-methylbutyl)-3-methoxy-4-(methoxymethyl)cyclopentane-1-carboxylate

tert-butyl 2-(2-fluoro-3-methylbutyl)-3-methoxy-4-(methoxymethyl)cyclopentane-1-carboxylate (PubChem CID 131967741) has the molecular formula C18H33FO4 and a molecular weight of 332.46 g/mol. Its IUPAC name is tert-butyl 2-(2-fluoro-3-methylbutyl)-3-methoxy-4-(methoxymethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-fluoro-3-methylbutyl)-3-methoxy-4-(methoxymethyl)cyclopentane-1-carboxylate
PubChem CID131967741
Molecular FormulaC18H33FO4
Molecular Weight332.46 g/mol
Exact Mass332.24
IUPAC Nametert-butyl 2-(2-fluoro-3-methylbutyl)-3-methoxy-4-(methoxymethyl)cyclopentane-1-carboxylate
SMILESCOCC1CC(C(=O)OC(C)(C)C)C(CC(F)C(C)C)C1OC
InChIInChI=1S/C18H33FO4/c1-11(2)15(19)9-13-14(17(20)23-18(3,4)5)8-12(10-21-6)16(13)22-7/h11-16H,8-10H2,1-7H3
InChIKeyJHRQKSGUZAZQGV-UHFFFAOYSA-N
XLogP3.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-fluoro-3-methylbutyl)-3-methoxy-4-(methoxymethyl)cyclopentane-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-fluoro-3-methylbutyl)-3-methoxy-4-(methoxymethyl)cyclopentane-1-carboxylate (CID 131967741) is tert-butyl 2-(2-fluoro-3-methylbutyl)-3-methoxy-4-(methoxymethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-fluoro-3-methylbutyl)-3-methoxy-4-(methoxymethyl)cyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-fluoro-3-methylbutyl)-3-methoxy-4-(methoxymethyl)cyclopentane-1-carboxylate is COCC1CC(C(=O)OC(C)(C)C)C(CC(F)C(C)C)C1OC.
What is the InChIKey of tert-butyl 2-(2-fluoro-3-methylbutyl)-3-methoxy-4-(methoxymethyl)cyclopentane-1-carboxylate?
The InChIKey is JHRQKSGUZAZQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33FO4/c1-11(2)15(19)9-13-14(17(20)23-18(3,4)5)8-12(10-21-6)16(13)22-7/h11-16H,8-10H2,1-7H3.
What are the key properties of tert-butyl 2-(2-fluoro-3-methylbutyl)-3-methoxy-4-(methoxymethyl)cyclopentane-1-carboxylate?
tert-butyl 2-(2-fluoro-3-methylbutyl)-3-methoxy-4-(methoxymethyl)cyclopentane-1-carboxylate has a molecular weight of 332.46 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-fluoro-3-methylbutyl)-3-methoxy-4-(methoxymethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 131967741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).