N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-propanoylphenoxy)acetamide

C21H28N2O4 — CID 154817657

IUPACN-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-propanoylphenoxy)acetamide
SMILESCCC(=O)c1ccc(OCC(=O)N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)cc1
InChIInChI=1S/C21H28N2O4/c1-2-19(24)14-5-7-18(8-6-14)26-13-21(25)22-16-9-17-12-27-20(15-3-4-15)11-23(17)10-16/h5-8,15-17,20H,2-4,9-13H2,1H3,(H,22,25)/t16-,17-,20+/m0/s1
InChIKeyJEAGJSQJVWSQRT-ABSDTBQOSA-N
MW372.47 g/mol
LogP2.03
Rot. Bonds7

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

N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-propanoylphenoxy)acetamide (PubChem CID 154817657) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-propanoylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-propanoylphenoxy)acetamide
PubChem CID154817657
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC NameN-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-propanoylphenoxy)acetamide
SMILESCCC(=O)c1ccc(OCC(=O)N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)cc1
InChIInChI=1S/C21H28N2O4/c1-2-19(24)14-5-7-18(8-6-14)26-13-21(25)22-16-9-17-12-27-20(15-3-4-15)11-23(17)10-16/h5-8,15-17,20H,2-4,9-13H2,1H3,(H,22,25)/t16-,17-,20+/m0/s1
InChIKeyJEAGJSQJVWSQRT-ABSDTBQOSA-N
XLogP2.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-propanoylphenoxy)acetamide with MolForge

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Related Compounds

N-cycloheptyl-2-(4-propanoylphenoxy)acetamide
CID 2549658
N-[(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-oxopyrimidin-1-yl)acetamide
CID 155917085
N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 155501773
N-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methoxy-4-methylphenyl)propanamide
CID 155500234
[2-(cyclohexylamino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855189
N-[(3R,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-methylphenoxy)acetamide
CID 154820695
N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(methylamino)pyridine-3-carboxamide
CID 155493910
1-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-phenylurea
CID 154818688
N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3,5-dichlorobenzamide
CID 154823870
N-[(3S,4S)-4-piperidin-1-yloxolan-3-yl]-2-(4-propanoylphenoxy)acetamide
CID 133139049
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-ethoxybenzamide
CID 155499431
1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 155497943

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-propanoylphenoxy)acetamide?
The IUPAC name of N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-propanoylphenoxy)acetamide (CID 154817657) is N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-propanoylphenoxy)acetamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-propanoylphenoxy)acetamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-propanoylphenoxy)acetamide is CCC(=O)c1ccc(OCC(=O)N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)cc1.
What is the InChIKey of N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-propanoylphenoxy)acetamide?
The InChIKey is JEAGJSQJVWSQRT-ABSDTBQOSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-2-19(24)14-5-7-18(8-6-14)26-13-21(25)22-16-9-17-12-27-20(15-3-4-15)11-23(17)10-16/h5-8,15-17,20H,2-4,9-13H2,1H3,(H,22,25)/t16-,17-,20+/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-propanoylphenoxy)acetamide?
N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-propanoylphenoxy)acetamide has a molecular weight of 372.47 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-propanoylphenoxy)acetamide is sourced from PubChem (CID 154817657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).