(1S,5S,9S)-9-hydroxy-6-[(1R)-1-phenylethyl]-2-oxa-6-azabicyclo[3.3.1]nonan-3-one

C15H19NO3 — CID 139093878

IUPAC(1S,5S,9S)-9-hydroxy-6-[(1R)-1-phenylethyl]-2-oxa-6-azabicyclo[3.3.1]nonan-3-one
SMILESC[C@H](c1ccccc1)N1CC[C@@H]2OC(=O)C[C@H]1[C@@H]2O
InChIInChI=1S/C15H19NO3/c1-10(11-5-3-2-4-6-11)16-8-7-13-15(18)12(16)9-14(17)19-13/h2-6,10,12-13,15,18H,7-9H2,1H3/t10-,12+,13+,15+/m1/s1
InChIKeyOPFHFLUPPDCSMQ-HTUGSXCWSA-N
MW261.32 g/mol
LogP1.50
Rot. Bonds2

About (1S,5S,9S)-9-hydroxy-6-[(1R)-1-phenylethyl]-2-oxa-6-azabicyclo[3.3.1]nonan-3-one

(1S,5S,9S)-9-hydroxy-6-[(1R)-1-phenylethyl]-2-oxa-6-azabicyclo[3.3.1]nonan-3-one (PubChem CID 139093878) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (1S,5S,9S)-9-hydroxy-6-[(1R)-1-phenylethyl]-2-oxa-6-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,5S,9S)-9-hydroxy-6-[(1R)-1-phenylethyl]-2-oxa-6-azabicyclo[3.3.1]nonan-3-one
PubChem CID139093878
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(1S,5S,9S)-9-hydroxy-6-[(1R)-1-phenylethyl]-2-oxa-6-azabicyclo[3.3.1]nonan-3-one
SMILESC[C@H](c1ccccc1)N1CC[C@@H]2OC(=O)C[C@H]1[C@@H]2O
InChIInChI=1S/C15H19NO3/c1-10(11-5-3-2-4-6-11)16-8-7-13-15(18)12(16)9-14(17)19-13/h2-6,10,12-13,15,18H,7-9H2,1H3/t10-,12+,13+,15+/m1/s1
InChIKeyOPFHFLUPPDCSMQ-HTUGSXCWSA-N
XLogP1.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one
CID 53253636
(3aS,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-4-[(1S)-1-phenylethyl]-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-2-one
CID 71697439
[(3aS,5R,6S,6aR)-6-hydroxy-2-oxo-4-[(1S)-1-phenylethyl]-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-5-yl]methyl acetate
CID 71697479
tert-butyl (2R,4S)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
CID 91755139
tert-butyl (2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
CID 91755145
(3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one
CID 134855416
(2R,4S)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylic acid
CID 135037465
(2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylic acid
CID 135037479
tert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate
CID 139093877
(3R,3aS,7R,7aR)-3,7-dihydroxy-4-[(1R)-1-phenylethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one
CID 139093881
ethyl (2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutanoate
CID 10341136
methyl (2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
CID 15508295

Frequently Asked Questions

What is the IUPAC name of (1S,5S,9S)-9-hydroxy-6-[(1R)-1-phenylethyl]-2-oxa-6-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,5S,9S)-9-hydroxy-6-[(1R)-1-phenylethyl]-2-oxa-6-azabicyclo[3.3.1]nonan-3-one (CID 139093878) is (1S,5S,9S)-9-hydroxy-6-[(1R)-1-phenylethyl]-2-oxa-6-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,5S,9S)-9-hydroxy-6-[(1R)-1-phenylethyl]-2-oxa-6-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,5S,9S)-9-hydroxy-6-[(1R)-1-phenylethyl]-2-oxa-6-azabicyclo[3.3.1]nonan-3-one is C[C@H](c1ccccc1)N1CC[C@@H]2OC(=O)C[C@H]1[C@@H]2O.
What is the InChIKey of (1S,5S,9S)-9-hydroxy-6-[(1R)-1-phenylethyl]-2-oxa-6-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is OPFHFLUPPDCSMQ-HTUGSXCWSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10(11-5-3-2-4-6-11)16-8-7-13-15(18)12(16)9-14(17)19-13/h2-6,10,12-13,15,18H,7-9H2,1H3/t10-,12+,13+,15+/m1/s1.
What are the key properties of (1S,5S,9S)-9-hydroxy-6-[(1R)-1-phenylethyl]-2-oxa-6-azabicyclo[3.3.1]nonan-3-one?
(1S,5S,9S)-9-hydroxy-6-[(1R)-1-phenylethyl]-2-oxa-6-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 261.32 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,9S)-9-hydroxy-6-[(1R)-1-phenylethyl]-2-oxa-6-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 139093878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).