ethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate

C14H17F2NO2 — CID 138040301

IUPACethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate
SMILESCCOC(=O)C1N(Cc2ccccc2)CCC1(F)F
InChIInChI=1S/C14H17F2NO2/c1-2-19-13(18)12-14(15,16)8-9-17(12)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyMKKMZSGMERNKHU-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.46
Rot. Bonds4

About ethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate

ethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate (PubChem CID 138040301) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is ethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate
PubChem CID138040301
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Nameethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate
SMILESCCOC(=O)C1N(Cc2ccccc2)CCC1(F)F
InChIInChI=1S/C14H17F2NO2/c1-2-19-13(18)12-14(15,16)8-9-17(12)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyMKKMZSGMERNKHU-UHFFFAOYSA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate (CID 138040301) is ethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate is CCOC(=O)C1N(Cc2ccccc2)CCC1(F)F.
What is the InChIKey of ethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate?
The InChIKey is MKKMZSGMERNKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-2-19-13(18)12-14(15,16)8-9-17(12)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3.
What are the key properties of ethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate?
ethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate has a molecular weight of 269.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 138040301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).