(3S,9R,9aR)-3-[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one

C16H25NO4 — CID 10891757

IUPAC(3S,9R,9aR)-3-[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one
SMILESCC(C)[C@H]1CCCC(=O)N2[C@@H]1CC[C@H]2[C@@H]1OC(=O)C[C@@H]1O
InChIInChI=1S/C16H25NO4/c1-9(2)10-4-3-5-14(19)17-11(10)6-7-12(17)16-13(18)8-15(20)21-16/h9-13,16,18H,3-8H2,1-2H3/t10-,11-,12+,13+,16+/m1/s1
InChIKeyKPRZYMRCRISBKF-WSGDXGOYSA-N
MW295.38 g/mol
LogP1.48
Rot. Bonds2

About (3S,9R,9aR)-3-[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one

(3S,9R,9aR)-3-[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one (PubChem CID 10891757) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3S,9R,9aR)-3-[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one.

Molecular Properties

Compound Name(3S,9R,9aR)-3-[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one
PubChem CID10891757
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(3S,9R,9aR)-3-[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one
SMILESCC(C)[C@H]1CCCC(=O)N2[C@@H]1CC[C@H]2[C@@H]1OC(=O)C[C@@H]1O
InChIInChI=1S/C16H25NO4/c1-9(2)10-4-3-5-14(19)17-11(10)6-7-12(17)16-13(18)8-15(20)21-16/h9-13,16,18H,3-8H2,1-2H3/t10-,11-,12+,13+,16+/m1/s1
InChIKeyKPRZYMRCRISBKF-WSGDXGOYSA-N
XLogP1.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,9R,9aR)-3-[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one with MolForge

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Related Compounds

Tuberospironine
CID 11537361
(3'S,4'S,9S,9aS)-4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione
CID 101449918
4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione
CID 163095562
4'-Hydroxy-3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
CID 72999177
(3'S,4'S,9R,9aS)-4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione
CID 101449916
(3'S,4'S,9aS)-4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione
CID 146170226
(3S,3'R,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
CID 162841339
(1R,3S,6R,9aR)-1-hydroxy-5-oxo-6-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58289681
(3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
CID 155655825
(3S,9R,9aS)-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one
CID 11000862
(3S,9R,9aS)-3-[(2R)-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one
CID 11780897
(3S,3'R,9R)-4'-hydroxy-3'-methyl-3-[(4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
CID 16117917

Frequently Asked Questions

What is the IUPAC name of (3S,9R,9aR)-3-[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one?
The IUPAC name of (3S,9R,9aR)-3-[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one (CID 10891757) is (3S,9R,9aR)-3-[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one.
What is the SMILES notation for (3S,9R,9aR)-3-[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one?
The canonical SMILES for (3S,9R,9aR)-3-[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one is CC(C)[C@H]1CCCC(=O)N2[C@@H]1CC[C@H]2[C@@H]1OC(=O)C[C@@H]1O.
What is the InChIKey of (3S,9R,9aR)-3-[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one?
The InChIKey is KPRZYMRCRISBKF-WSGDXGOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-9(2)10-4-3-5-14(19)17-11(10)6-7-12(17)16-13(18)8-15(20)21-16/h9-13,16,18H,3-8H2,1-2H3/t10-,11-,12+,13+,16+/m1/s1.
What are the key properties of (3S,9R,9aR)-3-[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one?
(3S,9R,9aR)-3-[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one has a molecular weight of 295.38 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R,9aR)-3-[(2S,3S)-3-hydroxy-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one is sourced from PubChem (CID 10891757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).