(3R)-3-hydroxy-2-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one

C16H19NO2 — CID 7316341

IUPAC(3R)-3-hydroxy-2-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESC[C@H](c1ccccc1)N1C(=O)C2=C(CCCC2)[C@H]1O
InChIInChI=1S/C16H19NO2/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(17)19/h2-4,7-8,11,15,18H,5-6,9-10H2,1H3/t11-,15-/m1/s1
InChIKeyLBCDCMFSRCOVQB-IAQYHMDHSA-N
MW257.33 g/mol
LogP2.78
Rot. Bonds2

About (3R)-3-hydroxy-2-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one

(3R)-3-hydroxy-2-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one (PubChem CID 7316341) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3R)-3-hydroxy-2-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-2-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one
PubChem CID7316341
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(3R)-3-hydroxy-2-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESC[C@H](c1ccccc1)N1C(=O)C2=C(CCCC2)[C@H]1O
InChIInChI=1S/C16H19NO2/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(17)19/h2-4,7-8,11,15,18H,5-6,9-10H2,1H3/t11-,15-/m1/s1
InChIKeyLBCDCMFSRCOVQB-IAQYHMDHSA-N
XLogP2.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-3-hydroxy-2-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one with MolForge

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Related Compounds

2-[[2-[1-(4-methoxyphenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetic acid
CID 69451879
(4S)-4-methyl-1-[(1S)-1-phenylethyl]azetidin-2-one
CID 11830202
(3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 132550857
(3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 28685790
(6S)-1-[(1R)-1-phenylethyl]-6-propylpiperidin-2-one
CID 11402324
2-(1-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 57202782
(5R)-1-ethyl-5-methyl-4-[(1R)-1-phenylethyl]piperazine-2,3-dione
CID 11414299
(3R,4S)-3-deuterio-4-phenyl-1-[(1R)-1-phenylethyl]azetidin-2-one
CID 10538773
(2S)-2-methyl-1-[(1S)-1-phenylethyl]piperidin-4-one
CID 13198301
3-hydroxy-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-2-one
CID 58335409
(2S)-2-methyl-1-(1-phenylethyl)piperidin-4-one
CID 69069233
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]-1-[(1S)-1-phenylethyl]azetidin-2-one
CID 10597583

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-2-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R)-3-hydroxy-2-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one (CID 7316341) is (3R)-3-hydroxy-2-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-hydroxy-2-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-hydroxy-2-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one is C[C@H](c1ccccc1)N1C(=O)C2=C(CCCC2)[C@H]1O.
What is the InChIKey of (3R)-3-hydroxy-2-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The InChIKey is LBCDCMFSRCOVQB-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(17)19/h2-4,7-8,11,15,18H,5-6,9-10H2,1H3/t11-,15-/m1/s1.
What are the key properties of (3R)-3-hydroxy-2-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one?
(3R)-3-hydroxy-2-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one has a molecular weight of 257.33 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-2-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 7316341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).