tert-butyl 3-[(3,3-difluorocyclohexyl)methoxy]-3-ethylpyrrolidine-1-carboxylate

C18H31F2NO3 — CID 114224272

IUPACtert-butyl 3-[(3,3-difluorocyclohexyl)methoxy]-3-ethylpyrrolidine-1-carboxylate
SMILESCCC1(OCC2CCCC(F)(F)C2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H31F2NO3/c1-5-17(23-12-14-7-6-8-18(19,20)11-14)9-10-21(13-17)15(22)24-16(2,3)4/h14H,5-13H2,1-4H3
InChIKeyIBENDSYPMPONLX-UHFFFAOYSA-N
MW347.45 g/mol
LogP4.62
Rot. Bonds4

About tert-butyl 3-[(3,3-difluorocyclohexyl)methoxy]-3-ethylpyrrolidine-1-carboxylate

tert-butyl 3-[(3,3-difluorocyclohexyl)methoxy]-3-ethylpyrrolidine-1-carboxylate (PubChem CID 114224272) has the molecular formula C18H31F2NO3 and a molecular weight of 347.45 g/mol. Its IUPAC name is tert-butyl 3-[(3,3-difluorocyclohexyl)methoxy]-3-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3,3-difluorocyclohexyl)methoxy]-3-ethylpyrrolidine-1-carboxylate
PubChem CID114224272
Molecular FormulaC18H31F2NO3
Molecular Weight347.45 g/mol
Exact Mass347.23
IUPAC Nametert-butyl 3-[(3,3-difluorocyclohexyl)methoxy]-3-ethylpyrrolidine-1-carboxylate
SMILESCCC1(OCC2CCCC(F)(F)C2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H31F2NO3/c1-5-17(23-12-14-7-6-8-18(19,20)11-14)9-10-21(13-17)15(22)24-16(2,3)4/h14H,5-13H2,1-4H3
InChIKeyIBENDSYPMPONLX-UHFFFAOYSA-N
XLogP4.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3,3-difluorocyclohexyl)methoxy]-3-ethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3,3-difluorocyclohexyl)methoxy]-3-ethylpyrrolidine-1-carboxylate (CID 114224272) is tert-butyl 3-[(3,3-difluorocyclohexyl)methoxy]-3-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3,3-difluorocyclohexyl)methoxy]-3-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3,3-difluorocyclohexyl)methoxy]-3-ethylpyrrolidine-1-carboxylate is CCC1(OCC2CCCC(F)(F)C2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(3,3-difluorocyclohexyl)methoxy]-3-ethylpyrrolidine-1-carboxylate?
The InChIKey is IBENDSYPMPONLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F2NO3/c1-5-17(23-12-14-7-6-8-18(19,20)11-14)9-10-21(13-17)15(22)24-16(2,3)4/h14H,5-13H2,1-4H3.
What are the key properties of tert-butyl 3-[(3,3-difluorocyclohexyl)methoxy]-3-ethylpyrrolidine-1-carboxylate?
tert-butyl 3-[(3,3-difluorocyclohexyl)methoxy]-3-ethylpyrrolidine-1-carboxylate has a molecular weight of 347.45 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3,3-difluorocyclohexyl)methoxy]-3-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 114224272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).