(3S,5S)-5-[(3S,9R,9aS)-9-[(1R)-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 162870991

IUPAC(3S,5S)-5-[(3S,9R,9aS)-9-[(1R)-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
SMILESCC[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
InChIInChI=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
InChIKeyJPIFQMSMUJHUBQ-PUMREPPUSA-N
MW377.53 g/mol
LogP3.55
Rot. Bonds4

About (3S,5S)-5-[(3S,9R,9aS)-9-[(1R)-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-[(1R)-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 162870991) 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-[(1R)-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-[(1R)-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 CID162870991
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name(3S,5S)-5-[(3S,9R,9aS)-9-[(1R)-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
SMILESCC[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
InChIInChI=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
InChIKeyJPIFQMSMUJHUBQ-PUMREPPUSA-N
XLogP3.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,5S)-5-[(3S,9R,9aS)-9-[(1R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(3S,9R,9aS)-9-[(1R)-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-[(1R)-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 162870991) is (3S,5S)-5-[(3S,9R,9aS)-9-[(1R)-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-[(1R)-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-[(1R)-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-[(1R)-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-PUMREPPUSA-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-[(1R)-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-[(1R)-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-[(1R)-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 162870991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).