(4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C19H23BrN2O3 — CID 159636574

IUPAC(4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(c4cccc(Br)c4)C3)C[C@H]2C1
InChIInChI=1S/C19H23BrN2O3/c20-16-3-1-2-13(8-16)14-4-6-21(10-14)19(24)22-7-5-18-15(11-22)9-17(23)12-25-18/h1-3,8,14-15,18H,4-7,9-12H2/t14?,15-,18+/m1/s1
InChIKeyMPVAOGMVSYESLL-MLMRRJNNSA-N
MW407.31 g/mol
LogP3.04
Rot. Bonds1

About (4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

(4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 159636574) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID159636574
Molecular FormulaC19H23BrN2O3
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC Name(4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(c4cccc(Br)c4)C3)C[C@H]2C1
InChIInChI=1S/C19H23BrN2O3/c20-16-3-1-2-13(8-16)14-4-6-21(10-14)19(24)22-7-5-18-15(11-22)9-17(23)12-25-18/h1-3,8,14-15,18H,4-7,9-12H2/t14?,15-,18+/m1/s1
InChIKeyMPVAOGMVSYESLL-MLMRRJNNSA-N
XLogP3.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,8aS)-6-(3-phenylazetidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 161180636
(4aS,8aS)-6-[3-(4-tert-butylphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 161344749
(4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 158781541
(4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 159980885
(4aS,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxamide
CID 164729670
(4aR,8aS)-6-[3-[4-[(5-fluoro-3-pyridinyl)oxy]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 161288332
(4aR,8aS)-6-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 160848294
(4aR,8aS)-6-[3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 161331110
(4aR,8aS)-6-[3-[fluoro-bis(4-fluorophenyl)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 159823452
(4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 161385598
(4aR,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157070541
(4aR,8aS)-6-[4-[2-[2-(trifluoromethyl)phenyl]ethynyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 158524878

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 159636574) is (4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CCC(c4cccc(Br)c4)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is MPVAOGMVSYESLL-MLMRRJNNSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c20-16-3-1-2-13(8-16)14-4-6-21(10-14)19(24)22-7-5-18-15(11-22)9-17(23)12-25-18/h1-3,8,14-15,18H,4-7,9-12H2/t14?,15-,18+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 407.31 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-(3-bromophenyl)pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 159636574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).