(3aS,6aR)-2-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C19H19F2N3O4 — CID 122077432

IUPAC(3aS,6aR)-2-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1ccc(OC(F)F)c2ncccc12)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H19F2N3O4/c20-17(21)28-14-6-5-13(12-4-2-8-22-15(12)14)23-18(27)24-9-11-3-1-7-19(11,10-24)16(25)26/h2,4-6,8,11,17H,1,3,7,9-10H2,(H,23,27)(H,25,26)/t11-,19+/m0/s1
InChIKeyYAKWRBSLFQXOOV-JEOXALJRSA-N
MW391.37 g/mol
LogP3.55
Rot. Bonds4

About (3aS,6aR)-2-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122077432) has the molecular formula C19H19F2N3O4 and a molecular weight of 391.37 g/mol. Its IUPAC name is (3aS,6aR)-2-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122077432
Molecular FormulaC19H19F2N3O4
Molecular Weight391.37 g/mol
Exact Mass391.13
IUPAC Name(3aS,6aR)-2-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1ccc(OC(F)F)c2ncccc12)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H19F2N3O4/c20-17(21)28-14-6-5-13(12-4-2-8-22-15(12)14)23-18(27)24-9-11-3-1-7-19(11,10-24)16(25)26/h2,4-6,8,11,17H,1,3,7,9-10H2,(H,23,27)(H,25,26)/t11-,19+/m0/s1
InChIKeyYAKWRBSLFQXOOV-JEOXALJRSA-N
XLogP3.55
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3S)-N-[8-(difluoromethoxy)quinolin-5-yl]-3-hydroxypiperidine-1-carboxamide
CID 95665624
(3aS,6aR)-2-[(2-methylsulfanylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073833
(3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076626
(3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073423
(3aS,6aR)-2-[(4-carbamoyl-2-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095144
(3aS,6aR)-2-[(2-methoxy-5-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073804
(3aS,6aR)-2-[[2-(oxolan-3-yloxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086739
(3aS,6aR)-2-(pyridazin-4-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095165
(3aS,6aR)-2-[(4-cyclopentyloxy-3-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122085742
(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683220
N-[8-(difluoromethoxy)quinolin-5-yl]-2-[(2R)-oxolan-2-yl]acetamide
CID 99842569
(3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122077443

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122077432) is (3aS,6aR)-2-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(Nc1ccc(OC(F)F)c2ncccc12)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is YAKWRBSLFQXOOV-JEOXALJRSA-N. The full InChI is InChI=1S/C19H19F2N3O4/c20-17(21)28-14-6-5-13(12-4-2-8-22-15(12)14)23-18(27)24-9-11-3-1-7-19(11,10-24)16(25)26/h2,4-6,8,11,17H,1,3,7,9-10H2,(H,23,27)(H,25,26)/t11-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 391.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[8-(difluoromethoxy)quinolin-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122077432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).