benzyl 3-carbamoyl-4-fluoropyrrolidine-1-carboxylate

C13H15FN2O3 — CID 83853940

IUPACbenzyl 3-carbamoyl-4-fluoropyrrolidine-1-carboxylate
SMILESNC(=O)C1CN(C(=O)OCc2ccccc2)CC1F
InChIInChI=1S/C13H15FN2O3/c14-11-7-16(6-10(11)12(15)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H2,15,17)
InChIKeyHCEKSQJHDRGPGE-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.08
Rot. Bonds3

About benzyl 3-carbamoyl-4-fluoropyrrolidine-1-carboxylate

benzyl 3-carbamoyl-4-fluoropyrrolidine-1-carboxylate (PubChem CID 83853940) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is benzyl 3-carbamoyl-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-carbamoyl-4-fluoropyrrolidine-1-carboxylate
PubChem CID83853940
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Namebenzyl 3-carbamoyl-4-fluoropyrrolidine-1-carboxylate
SMILESNC(=O)C1CN(C(=O)OCc2ccccc2)CC1F
InChIInChI=1S/C13H15FN2O3/c14-11-7-16(6-10(11)12(15)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H2,15,17)
InChIKeyHCEKSQJHDRGPGE-UHFFFAOYSA-N
XLogP1.08
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-carbamoyl-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-carbamoyl-4-fluoropyrrolidine-1-carboxylate (CID 83853940) is benzyl 3-carbamoyl-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-carbamoyl-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-carbamoyl-4-fluoropyrrolidine-1-carboxylate is NC(=O)C1CN(C(=O)OCc2ccccc2)CC1F.
What is the InChIKey of benzyl 3-carbamoyl-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is HCEKSQJHDRGPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c14-11-7-16(6-10(11)12(15)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H2,15,17).
What are the key properties of benzyl 3-carbamoyl-4-fluoropyrrolidine-1-carboxylate?
benzyl 3-carbamoyl-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 266.27 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-carbamoyl-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 83853940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).