(2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide

C21H23ClN2O3 — CID 155505751

IUPAC(2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide
SMILESO=C(N[C@H]1C[C@H]2CO[C@@H](c3ccc(Cl)cc3)CN2C1)[C@@H](O)c1ccccc1
InChIInChI=1S/C21H23ClN2O3/c22-16-8-6-14(7-9-16)19-12-24-11-17(10-18(24)13-27-19)23-21(26)20(25)15-4-2-1-3-5-15/h1-9,17-20,25H,10-13H2,(H,23,26)/t17-,18-,19+,20-/m0/s1
InChIKeyGZCVQKFJILWGDO-HAGHYFMRSA-N
MW386.88 g/mol
LogP2.70
Rot. Bonds4

About (2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide

(2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide (PubChem CID 155505751) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is (2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide
PubChem CID155505751
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name(2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide
SMILESO=C(N[C@H]1C[C@H]2CO[C@@H](c3ccc(Cl)cc3)CN2C1)[C@@H](O)c1ccccc1
InChIInChI=1S/C21H23ClN2O3/c22-16-8-6-14(7-9-16)19-12-24-11-17(10-18(24)13-27-19)23-21(26)20(25)15-4-2-1-3-5-15/h1-9,17-20,25H,10-13H2,(H,23,26)/t17-,18-,19+,20-/m0/s1
InChIKeyGZCVQKFJILWGDO-HAGHYFMRSA-N
XLogP2.70
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 154817084
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-hydroxycyclohexane-1-carboxamide
CID 155501075
(2S)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-3-phenylpropanamide
CID 155501997
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(methanesulfonamido)acetamide
CID 154815764
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(dimethylcarbamoylamino)acetamide
CID 155500489
4-acetamido-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]benzamide
CID 155500397
(2S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-3-(1H-imidazol-5-yl)propanamide;dihydrochloride
CID 163334134
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-fluoroanilino)acetamide
CID 155494722
N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 155505591
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzamide
CID 155501366
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide
CID 155508939
(2S,5S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-methylpyrrolidine-2-carboxamide;dihydrochloride
CID 163334006

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide?
The IUPAC name of (2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide (CID 155505751) is (2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide?
The canonical SMILES for (2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide is O=C(N[C@H]1C[C@H]2CO[C@@H](c3ccc(Cl)cc3)CN2C1)[C@@H](O)c1ccccc1.
What is the InChIKey of (2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide?
The InChIKey is GZCVQKFJILWGDO-HAGHYFMRSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c22-16-8-6-14(7-9-16)19-12-24-11-17(10-18(24)13-27-19)23-21(26)20(25)15-4-2-1-3-5-15/h1-9,17-20,25H,10-13H2,(H,23,26)/t17-,18-,19+,20-/m0/s1.
What are the key properties of (2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide?
(2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide has a molecular weight of 386.88 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 155505751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).