3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one

C34H46N2O4 — CID 139083608

IUPAC3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESC[C@H](NC1=CC(=O)CC(C)(C)C1)[C@H](O)c1ccccc1.C[C@H](NC1=CC(=O)CC(C)(C)C1)[C@H](O)c1ccccc1
InChIInChI=1S/2C17H23NO2/c2*1-12(16(20)13-7-5-4-6-8-13)18-14-9-15(19)11-17(2,3)10-14/h2*4-9,12,16,18,20H,10-11H2,1-3H3/t2*12-,16-/m00/s1
InChIKeyFVOQGDPQSHMSKS-JZKWARDVSA-N
MW546.75 g/mol
LogP5.94
Rot. Bonds8

About 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one

3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 139083608) has the molecular formula C34H46N2O4 and a molecular weight of 546.75 g/mol. Its IUPAC name is 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID139083608
Molecular FormulaC34H46N2O4
Molecular Weight546.75 g/mol
Exact Mass546.35
IUPAC Name3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESC[C@H](NC1=CC(=O)CC(C)(C)C1)[C@H](O)c1ccccc1.C[C@H](NC1=CC(=O)CC(C)(C)C1)[C@H](O)c1ccccc1
InChIInChI=1S/2C17H23NO2/c2*1-12(16(20)13-7-5-4-6-8-13)18-14-9-15(19)11-17(2,3)10-14/h2*4-9,12,16,18,20H,10-11H2,1-3H3/t2*12-,16-/m00/s1
InChIKeyFVOQGDPQSHMSKS-JZKWARDVSA-N
XLogP5.94
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(2-Hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 3134425
2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 5468298
2,5-Bis((2-hydroxy-1-methyl-2-phenylethyl)amino)benzo-1,4-quinone
CID 495782
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one
CID 139083609
2-Cyclohexen-1-one, 3-[(2-hydroxy-2-phenylethyl)amino]-
CID 12316719
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione
CID 14872894
2-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(1-pentylcyclohexyl)ethanone
CID 137353987
3-cyclohexa-2,4-dien-1-yl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-1H-pyridin-2-one
CID 141223103
3-cyclohexa-2,4-dien-1-yl-4-[(2-hydroxy-2-phenylethyl)amino]-1H-pyridin-2-one
CID 141223104
5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 381342
3-[[(2R)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one
CID 820854
3-[[(2S)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one
CID 820857

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one (CID 139083608) is 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one is C[C@H](NC1=CC(=O)CC(C)(C)C1)[C@H](O)c1ccccc1.C[C@H](NC1=CC(=O)CC(C)(C)C1)[C@H](O)c1ccccc1.
What is the InChIKey of 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is FVOQGDPQSHMSKS-JZKWARDVSA-N. The full InChI is InChI=1S/2C17H23NO2/c2*1-12(16(20)13-7-5-4-6-8-13)18-14-9-15(19)11-17(2,3)10-14/h2*4-9,12,16,18,20H,10-11H2,1-3H3/t2*12-,16-/m00/s1.
What are the key properties of 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one?
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 546.75 g/mol, XLogP of 5.94, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 139083608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).