N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide

C17H26N2O3S — CID 154819842

IUPACN-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide
SMILESCC(C)[C@@H]1CN2C[C@H](NS(=O)(=O)Cc3ccccc3)C[C@H]2CO1
InChIInChI=1S/C17H26N2O3S/c1-13(2)17-10-19-9-15(8-16(19)11-22-17)18-23(20,21)12-14-6-4-3-5-7-14/h3-7,13,15-18H,8-12H2,1-2H3/t15-,16+,17+/m1/s1
InChIKeyMQDDEBWBVHELQE-IKGGRYGDSA-N
MW338.47 g/mol
LogP1.60
Rot. Bonds5

About N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide

N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide (PubChem CID 154819842) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide
PubChem CID154819842
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC NameN-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide
SMILESCC(C)[C@@H]1CN2C[C@H](NS(=O)(=O)Cc3ccccc3)C[C@H]2CO1
InChIInChI=1S/C17H26N2O3S/c1-13(2)17-10-19-9-15(8-16(19)11-22-17)18-23(20,21)12-14-6-4-3-5-7-14/h3-7,13,15-18H,8-12H2,1-2H3/t15-,16+,17+/m1/s1
InChIKeyMQDDEBWBVHELQE-IKGGRYGDSA-N
XLogP1.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide (CID 154819842) is N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide is CC(C)[C@@H]1CN2C[C@H](NS(=O)(=O)Cc3ccccc3)C[C@H]2CO1.
What is the InChIKey of N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide?
The InChIKey is MQDDEBWBVHELQE-IKGGRYGDSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-13(2)17-10-19-9-15(8-16(19)11-22-17)18-23(20,21)12-14-6-4-3-5-7-14/h3-7,13,15-18H,8-12H2,1-2H3/t15-,16+,17+/m1/s1.
What are the key properties of N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide?
N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide has a molecular weight of 338.47 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 154819842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).