(3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one

C22H35NO4 — CID 162870990

About (3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one

(3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one (PubChem CID 162870990) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is (3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one.

Molecular Properties

• Compound Name: (3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one
• PubChem CID: 162870990
• Molecular Formula: C22H35NO4
• Molecular Weight: 377.53 g/mol
• Exact Mass: 377.26
• IUPAC Name: (3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one
• SMILES: CC[C@@H]([C@H]1CCCCN2[C@H]1CC[C@H]2[C@@H]1C[C@H](C)C(=O)O1)[C@H]1C[C@H](C)C(=O)O1
• InChI: InChI=1S/C22H35NO4/c1-4-15(19-11-13(2)21(24)26-19)16-7-5-6-10-23-17(16)8-9-18(23)20-12-14(3)22(25)27-20/h13-20H,4-12H2,1-3H3/t13-,14-,15-,16+,17-,18-,19+,20-/m0/s1
• InChIKey: JPIFQMSMUJHUBQ-SQTHQVPUSA-N
• XLogP: 3.55
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.53
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one?

The IUPAC name of (3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one (CID 162870990) is (3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one.

What is the SMILES notation for (3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one?

The canonical SMILES for (3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one is CC[C@@H]([C@H]1CCCCN2[C@H]1CC[C@H]2[C@@H]1C[C@H](C)C(=O)O1)[C@H]1C[C@H](C)C(=O)O1.

What is the InChIKey of (3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one?

The InChIKey is JPIFQMSMUJHUBQ-SQTHQVPUSA-N. The full InChI is InChI=1S/C22H35NO4/c1-4-15(19-11-13(2)21(24)26-19)16-7-5-6-10-23-17(16)8-9-18(23)20-12-14(3)22(25)27-20/h13-20H,4-12H2,1-3H3/t13-,14-,15-,16+,17-,18-,19+,20-/m0/s1.

What are the key properties of (3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one?

(3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one has a molecular weight of 377.53 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one is sourced from PubChem (CID 162870990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).