(5aR,8aS)-7-cyclobutyl-4-cyclopropylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

C14H24N2O3S — CID 97474061

IUPAC(5aR,8aS)-7-cyclobutyl-4-cyclopropylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESO=S(=O)(C1CC1)N1CCO[C@@H]2CN(C3CCC3)C[C@@H]2C1
InChIInChI=1S/C14H24N2O3S/c17-20(18,13-4-5-13)16-6-7-19-14-10-15(8-11(14)9-16)12-2-1-3-12/h11-14H,1-10H2/t11-,14-/m1/s1
InChIKeyYSDHHFRFLUIRGF-BXUZGUMPSA-N
MW300.42 g/mol
LogP0.66
Rot. Bonds3

About (5aR,8aS)-7-cyclobutyl-4-cyclopropylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

(5aR,8aS)-7-cyclobutyl-4-cyclopropylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97474061) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is (5aR,8aS)-7-cyclobutyl-4-cyclopropylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,8aS)-7-cyclobutyl-4-cyclopropylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97474061
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name(5aR,8aS)-7-cyclobutyl-4-cyclopropylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESO=S(=O)(C1CC1)N1CCO[C@@H]2CN(C3CCC3)C[C@@H]2C1
InChIInChI=1S/C14H24N2O3S/c17-20(18,13-4-5-13)16-6-7-19-14-10-15(8-11(14)9-16)12-2-1-3-12/h11-14H,1-10H2/t11-,14-/m1/s1
InChIKeyYSDHHFRFLUIRGF-BXUZGUMPSA-N
XLogP0.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,8aS)-7-cyclobutyl-4-cyclopropylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine with MolForge

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Related Compounds

(2S)-4-cyclobutylsulfonyl-2-methylmorpholine
CID 155354330
(2S)-4-cyclopropylsulfonyl-2-methylmorpholine
CID 131022684
4-cyclopentylsulfonylmorpholine-2-carbonitrile
CID 115616289
(4-cyclobutylsulfonylmorpholin-2-yl)methanamine
CID 152520585
(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97476945
(3aS,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 98815743
(4-cyclopentylsulfonylmorpholin-2-yl)methanol
CID 115755555
(8aS)-2-[(3S)-oxolan-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 129461062
1-[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone
CID 97473971
(3R)-1-cyclopropylsulfonylpyrrolidin-3-ol
CID 79030804
1-cyclopentyl-3-(oxan-4-yl)pyrrolidine
CID 127721176
3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexane
CID 142298599

Frequently Asked Questions

What is the IUPAC name of (5aR,8aS)-7-cyclobutyl-4-cyclopropylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aR,8aS)-7-cyclobutyl-4-cyclopropylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97474061) is (5aR,8aS)-7-cyclobutyl-4-cyclopropylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aR,8aS)-7-cyclobutyl-4-cyclopropylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aR,8aS)-7-cyclobutyl-4-cyclopropylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is O=S(=O)(C1CC1)N1CCO[C@@H]2CN(C3CCC3)C[C@@H]2C1.
What is the InChIKey of (5aR,8aS)-7-cyclobutyl-4-cyclopropylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is YSDHHFRFLUIRGF-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H24N2O3S/c17-20(18,13-4-5-13)16-6-7-19-14-10-15(8-11(14)9-16)12-2-1-3-12/h11-14H,1-10H2/t11-,14-/m1/s1.
What are the key properties of (5aR,8aS)-7-cyclobutyl-4-cyclopropylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aR,8aS)-7-cyclobutyl-4-cyclopropylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 300.42 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-7-cyclobutyl-4-cyclopropylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97474061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).