(3aR,6aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

C18H24FN3O2 — CID 136586026

IUPAC(3aR,6aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESNC(=O)[C@]12CCC[C@H]1CN(CC(=O)NCCc1ccc(F)cc1)C2
InChIInChI=1S/C18H24FN3O2/c19-15-5-3-13(4-6-15)7-9-21-16(23)11-22-10-14-2-1-8-18(14,12-22)17(20)24/h3-6,14H,1-2,7-12H2,(H2,20,24)(H,21,23)/t14-,18-/m0/s1
InChIKeyKZOGSKNYEGORER-KSSFIOAISA-N
MW333.41 g/mol
LogP1.07
Rot. Bonds6

About (3aR,6aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

(3aR,6aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (PubChem CID 136586026) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is (3aR,6aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
PubChem CID136586026
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name(3aR,6aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESNC(=O)[C@]12CCC[C@H]1CN(CC(=O)NCCc1ccc(F)cc1)C2
InChIInChI=1S/C18H24FN3O2/c19-15-5-3-13(4-6-15)7-9-21-16(23)11-22-10-14-2-1-8-18(14,12-22)17(20)24/h3-6,14H,1-2,7-12H2,(H2,20,24)(H,21,23)/t14-,18-/m0/s1
InChIKeyKZOGSKNYEGORER-KSSFIOAISA-N
XLogP1.07
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (CID 136586026) is (3aR,6aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is NC(=O)[C@]12CCC[C@H]1CN(CC(=O)NCCc1ccc(F)cc1)C2.
What is the InChIKey of (3aR,6aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The InChIKey is KZOGSKNYEGORER-KSSFIOAISA-N. The full InChI is InChI=1S/C18H24FN3O2/c19-15-5-3-13(4-6-15)7-9-21-16(23)11-22-10-14-2-1-8-18(14,12-22)17(20)24/h3-6,14H,1-2,7-12H2,(H2,20,24)(H,21,23)/t14-,18-/m0/s1.
What are the key properties of (3aR,6aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
(3aR,6aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is sourced from PubChem (CID 136586026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).