(3S,5S)-5-[(3S,9aR)-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one

C14H23NO2 — CID 11770498

IUPAC(3S,5S)-5-[(3S,9aR)-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one
SMILESC[C@H]1C[C@@H]([C@@H]2CC[C@H]3CCCCCN32)OC1=O
InChIInChI=1S/C14H23NO2/c1-10-9-13(17-14(10)16)12-7-6-11-5-3-2-4-8-15(11)12/h10-13H,2-9H2,1H3/t10-,11+,12-,13-/m0/s1
InChIKeyMLASBKUJYPYBTA-RNJOBUHISA-N
MW237.34 g/mol
LogP2.35
Rot. Bonds1

About (3S,5S)-5-[(3S,9aR)-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,9aR)-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one (PubChem CID 11770498) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (3S,5S)-5-[(3S,9aR)-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,9aR)-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one
PubChem CID11770498
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(3S,5S)-5-[(3S,9aR)-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one
SMILESC[C@H]1C[C@@H]([C@@H]2CC[C@H]3CCCCCN32)OC1=O
InChIInChI=1S/C14H23NO2/c1-10-9-13(17-14(10)16)12-7-6-11-5-3-2-4-8-15(11)12/h10-13H,2-9H2,1H3/t10-,11+,12-,13-/m0/s1
InChIKeyMLASBKUJYPYBTA-RNJOBUHISA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,5S)-5-[(3S,9aR)-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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Related Compounds

(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
(3S,3'R,9S,9aS)-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 3085457
(3S,3'R,4'R,9S,9aS)-4'-hydroxy-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 11537361
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
3-cyclohexyl-1,2,3,5,6,7,8,8a-octahydroindolizine;hydrochloride
CID 23325361
(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;methane
CID 158955312
(1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
CID 162997684
3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one
CID 162887495
(5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one
CID 5320745
2-(1-cyclohexylpiperidin-2-yl)cyclopentan-1-one
CID 79545397
(3R,8aS)-3-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 14734985
(1S,2R,3S,4R,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one
CID 15983991

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(3S,9aR)-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,9aR)-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one (CID 11770498) is (3S,5S)-5-[(3S,9aR)-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,9aR)-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,9aR)-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one is C[C@H]1C[C@@H]([C@@H]2CC[C@H]3CCCCCN32)OC1=O.
What is the InChIKey of (3S,5S)-5-[(3S,9aR)-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one?
The InChIKey is MLASBKUJYPYBTA-RNJOBUHISA-N. The full InChI is InChI=1S/C14H23NO2/c1-10-9-13(17-14(10)16)12-7-6-11-5-3-2-4-8-15(11)12/h10-13H,2-9H2,1H3/t10-,11+,12-,13-/m0/s1.
What are the key properties of (3S,5S)-5-[(3S,9aR)-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,9aR)-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 237.34 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(3S,9aR)-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 11770498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).