(4aR,8aS)-6-[3-[(3-chlorophenoxy)methyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C19H24ClN3O4 — CID 146386799

IUPAC(4aR,8aS)-6-[3-[(3-chlorophenoxy)methyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(COc4cccc(Cl)c4)C3)C[C@H]2N1
InChIInChI=1S/C19H24ClN3O4/c20-14-2-1-3-15(8-14)26-11-13-4-6-22(9-13)19(25)23-7-5-17-16(10-23)21-18(24)12-27-17/h1-3,8,13,16-17H,4-7,9-12H2,(H,21,24)/t13?,16-,17+/m1/s1
InChIKeyWPERIGMOKFOQAK-IIZJFRANSA-N
MW393.87 g/mol
LogP1.75
Rot. Bonds3

About (4aR,8aS)-6-[3-[(3-chlorophenoxy)methyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[3-[(3-chlorophenoxy)methyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146386799) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[(3-chlorophenoxy)methyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[(3-chlorophenoxy)methyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146386799
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name(4aR,8aS)-6-[3-[(3-chlorophenoxy)methyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(COc4cccc(Cl)c4)C3)C[C@H]2N1
InChIInChI=1S/C19H24ClN3O4/c20-14-2-1-3-15(8-14)26-11-13-4-6-22(9-13)19(25)23-7-5-17-16(10-23)21-18(24)12-27-17/h1-3,8,13,16-17H,4-7,9-12H2,(H,21,24)/t13?,16-,17+/m1/s1
InChIKeyWPERIGMOKFOQAK-IIZJFRANSA-N
XLogP1.75
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-[(3-chlorophenoxy)methyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[(3-chlorophenoxy)methyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-[(3-chlorophenoxy)methyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146386799) is (4aR,8aS)-6-[3-[(3-chlorophenoxy)methyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[3-[(3-chlorophenoxy)methyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-[(3-chlorophenoxy)methyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CCC(COc4cccc(Cl)c4)C3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[3-[(3-chlorophenoxy)methyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is WPERIGMOKFOQAK-IIZJFRANSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c20-14-2-1-3-15(8-14)26-11-13-4-6-22(9-13)19(25)23-7-5-17-16(10-23)21-18(24)12-27-17/h1-3,8,13,16-17H,4-7,9-12H2,(H,21,24)/t13?,16-,17+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[(3-chlorophenoxy)methyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[3-[(3-chlorophenoxy)methyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 393.87 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[(3-chlorophenoxy)methyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146386799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).