(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

C22H26N2O3 — CID 155501997

IUPAC(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
SMILESO=C(N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C22H26N2O3/c25-20(11-16-7-3-1-4-8-16)22(26)23-18-12-19-15-27-21(14-24(19)13-18)17-9-5-2-6-10-17/h1-10,18-21,25H,11-15H2,(H,23,26)/t18-,19+,20+,21-/m1/s1
InChIKeyKIMFVMUXPFGZOD-IVAOSVALSA-N
MW366.46 g/mol
LogP1.92
Rot. Bonds5

About (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

(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 (PubChem CID 155501997) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155501997
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(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
SMILESO=C(N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C22H26N2O3/c25-20(11-16-7-3-1-4-8-16)22(26)23-18-12-19-15-27-21(14-24(19)13-18)17-9-5-2-6-10-17/h1-10,18-21,25H,11-15H2,(H,23,26)/t18-,19+,20+,21-/m1/s1
InChIKeyKIMFVMUXPFGZOD-IVAOSVALSA-N
XLogP1.92
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
N-[2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]benzamide
CID 154822716
N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-hydroxyphenyl)propanamide
CID 155509977
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-4-carboxamide
CID 154820381
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-methyloxetane-3-carboxamide
CID 155502996
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide
CID 155506593
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide
CID 155494372
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-oxo-1-pyridinyl)acetamide
CID 154818205
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 154821183
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide
CID 154816342
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-fluoro-4-hydroxybenzamide
CID 155503999
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1)[C@@H](O)Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is KIMFVMUXPFGZOD-IVAOSVALSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-20(11-16-7-3-1-4-8-16)22(26)23-18-12-19-15-27-21(14-24(19)13-18)17-9-5-2-6-10-17/h1-10,18-21,25H,11-15H2,(H,23,26)/t18-,19+,20+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 366.46 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155501997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).