(4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate

C41H56N4O7 — CID 175763363

IUPAC(4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(OC3CCCC3)cc2)C1.O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(OC5CCCC5)cc4)C3)C[C@H]2N1
InChIInChI=1S/C22H29N3O4.C19H27NO3/c26-21-14-28-20-9-10-24(13-19(20)23-21)22(27)25-11-16(12-25)15-5-7-18(8-6-15)29-17-3-1-2-4-17;1-19(2,3)23-18(21)20-12-15(13-20)14-8-10-17(11-9-14)22-16-6-4-5-7-16/h5-8,16-17,19-20H,1-4,9-14H2,(H,23,26);8-11,15-16H,4-7,12-13H2,1-3H3/t19-,20+;/m1./s1
InChIKeyUZNKQHUNCIVHAS-FDOHDBATSA-N
MW716.92 g/mol
LogP6.46
Rot. Bonds6

About (4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate

(4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate (PubChem CID 175763363) has the molecular formula C41H56N4O7 and a molecular weight of 716.92 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate
PubChem CID175763363
Molecular FormulaC41H56N4O7
Molecular Weight716.92 g/mol
Exact Mass716.41
IUPAC Name(4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(OC3CCCC3)cc2)C1.O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(OC5CCCC5)cc4)C3)C[C@H]2N1
InChIInChI=1S/C22H29N3O4.C19H27NO3/c26-21-14-28-20-9-10-24(13-19(20)23-21)22(27)25-11-16(12-25)15-5-7-18(8-6-15)29-17-3-1-2-4-17;1-19(2,3)23-18(21)20-12-15(13-20)14-8-10-17(11-9-14)22-16-6-4-5-7-16/h5-8,16-17,19-20H,1-4,9-14H2,(H,23,26);8-11,15-16H,4-7,12-13H2,1-3H3/t19-,20+;/m1./s1
InChIKeyUZNKQHUNCIVHAS-FDOHDBATSA-N
XLogP6.46
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.92
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate with MolForge

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Related Compounds

(4aR,8aS)-6-[3-[4-(2,2-dimethylpropyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517819
(4aR,8aS)-6-[3-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757172
(4aR)-6-[3-[4-(4-methylphenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517871
(4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 158781541
6-[3-[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517609
(4aR,8aS)-6-[3-[4-(3-fluoropropyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757160
(4aR,8aS)-6-[3-[3-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146387040
(4aR)-6-[3-[4-(2-chlorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517966
tert-butyl 3-[5-chloro-3-[1-(3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl)piperidin-4-yl]indol-1-yl]azetidine-1-carboxylate
CID 156674361
tert-butyl (4aR,8aR)-2-oxo-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate
CID 58745484
tert-butyl 4-[4-(5-oxooxolan-3-yl)phenoxy]piperidine-1-carboxylate
CID 67011014
(4aR,8aS)-6-[3-[4-(4-chloro-2-fluorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 150385251

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate?
The IUPAC name of (4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate (CID 175763363) is (4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate.
What is the SMILES notation for (4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate?
The canonical SMILES for (4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(OC3CCCC3)cc2)C1.O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(OC5CCCC5)cc4)C3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate?
The InChIKey is UZNKQHUNCIVHAS-FDOHDBATSA-N. The full InChI is InChI=1S/C22H29N3O4.C19H27NO3/c26-21-14-28-20-9-10-24(13-19(20)23-21)22(27)25-11-16(12-25)15-5-7-18(8-6-15)29-17-3-1-2-4-17;1-19(2,3)23-18(21)20-12-15(13-20)14-8-10-17(11-9-14)22-16-6-4-5-7-16/h5-8,16-17,19-20H,1-4,9-14H2,(H,23,26);8-11,15-16H,4-7,12-13H2,1-3H3/t19-,20+;/m1./s1.
What are the key properties of (4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate?
(4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate has a molecular weight of 716.92 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate is sourced from PubChem (CID 175763363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).