benzyl N-[2-[(2R,4R)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate

C28H35FN4O5 — CID 68847617

IUPACbenzyl N-[2-[(2R,4R)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate
SMILESN#C[C@H]1C[C@@H](F)CN1C(=O)CN(C(=O)OCc1ccccc1)C12CCC(C(=O)N3CCC(O)C3)(CC1)CC2
InChIInChI=1S/C28H35FN4O5/c29-21-14-22(15-30)32(16-21)24(35)18-33(26(37)38-19-20-4-2-1-3-5-20)28-10-7-27(8-11-28,9-12-28)25(36)31-13-6-23(34)17-31/h1-5,21-23,34H,6-14,16-19H2/t21-,22-,23?,27?,28?/m1/s1
InChIKeyGRJSWEBRFHNHHA-VZRYLQILSA-N
MW526.61 g/mol
LogP2.77
Rot. Bonds6

About benzyl N-[2-[(2R,4R)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate

benzyl N-[2-[(2R,4R)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 68847617) has the molecular formula C28H35FN4O5 and a molecular weight of 526.61 g/mol. Its IUPAC name is benzyl N-[2-[(2R,4R)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2R,4R)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID68847617
Molecular FormulaC28H35FN4O5
Molecular Weight526.61 g/mol
Exact Mass526.26
IUPAC Namebenzyl N-[2-[(2R,4R)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate
SMILESN#C[C@H]1C[C@@H](F)CN1C(=O)CN(C(=O)OCc1ccccc1)C12CCC(C(=O)N3CCC(O)C3)(CC1)CC2
InChIInChI=1S/C28H35FN4O5/c29-21-14-22(15-30)32(16-21)24(35)18-33(26(37)38-19-20-4-2-1-3-5-20)28-10-7-27(8-11-28,9-12-28)25(36)31-13-6-23(34)17-31/h1-5,21-23,34H,6-14,16-19H2/t21-,22-,23?,27?,28?/m1/s1
InChIKeyGRJSWEBRFHNHHA-VZRYLQILSA-N
XLogP2.77
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl N-[2-[(2R,4R)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2R,4R)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of benzyl N-[2-[(2R,4R)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate (CID 68847617) is benzyl N-[2-[(2R,4R)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(2R,4R)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for benzyl N-[2-[(2R,4R)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate is N#C[C@H]1C[C@@H](F)CN1C(=O)CN(C(=O)OCc1ccccc1)C12CCC(C(=O)N3CCC(O)C3)(CC1)CC2.
What is the InChIKey of benzyl N-[2-[(2R,4R)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is GRJSWEBRFHNHHA-VZRYLQILSA-N. The full InChI is InChI=1S/C28H35FN4O5/c29-21-14-22(15-30)32(16-21)24(35)18-33(26(37)38-19-20-4-2-1-3-5-20)28-10-7-27(8-11-28,9-12-28)25(36)31-13-6-23(34)17-31/h1-5,21-23,34H,6-14,16-19H2/t21-,22-,23?,27?,28?/m1/s1.
What are the key properties of benzyl N-[2-[(2R,4R)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate?
benzyl N-[2-[(2R,4R)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 526.61 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2R,4R)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 68847617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).