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

C21H30N2O3 — CID 155500234

IUPACN-[(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
SMILESCOc1cc(CCC(=O)N[C@@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)ccc1C
InChIInChI=1S/C21H30N2O3/c1-14-3-4-15(9-19(14)25-2)5-8-21(24)22-17-10-18-13-26-20(16-6-7-16)12-23(18)11-17/h3-4,9,16-18,20H,5-8,10-13H2,1-2H3,(H,22,24)/t17-,18+,20-/m1/s1
InChIKeyLAEQRHVKBZGVSK-WSTZPKSXSA-N
MW358.48 g/mol
LogP2.30
Rot. Bonds6

About 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

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 (PubChem CID 155500234) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID155500234
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC NameN-[(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
SMILESCOc1cc(CCC(=O)N[C@@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)ccc1C
InChIInChI=1S/C21H30N2O3/c1-14-3-4-15(9-19(14)25-2)5-8-21(24)22-17-10-18-13-26-20(16-6-7-16)12-23(18)11-17/h3-4,9,16-18,20H,5-8,10-13H2,1-2H3,(H,22,24)/t17-,18+,20-/m1/s1
InChIKeyLAEQRHVKBZGVSK-WSTZPKSXSA-N
XLogP2.30
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-hydroxyphenyl)acetamide
CID 155496203
N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide
CID 155504487
N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1H-indol-3-yl)propanamide
CID 155508216
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,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-fluorophenyl)propanamide
CID 155494581
N-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-benzofuran-2-carboxamide
CID 154823074
N-(3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-(3-methoxy-4-methylphenyl)acetamide
CID 71937714
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-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylimidazole-2-carboxamide
CID 155493966
N-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-ethyl-4-methoxybenzenesulfonamide
CID 155503072
N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methoxy-3-methylphenyl)propanamide
CID 133160744
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-methylphenyl)acetamide
CID 155501169

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(CCC(=O)N[C@@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)ccc1C.
What is the InChIKey of 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?
The InChIKey is LAEQRHVKBZGVSK-WSTZPKSXSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-14-3-4-15(9-19(14)25-2)5-8-21(24)22-17-10-18-13-26-20(16-6-7-16)12-23(18)11-17/h3-4,9,16-18,20H,5-8,10-13H2,1-2H3,(H,22,24)/t17-,18+,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 358.48 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155500234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).