(3R,4S,7S)-7-amino-4-methyl-3-[(2-phenylphenyl)methyl]-1,5-dioxonan-6-one

C21H25NO3 — CID 118652462

IUPAC(3R,4S,7S)-7-amino-4-methyl-3-[(2-phenylphenyl)methyl]-1,5-dioxonan-6-one
SMILESC[C@@H]1OC(=O)[C@@H](N)CCOC[C@H]1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C21H25NO3/c1-15-18(14-24-12-11-20(22)21(23)25-15)13-17-9-5-6-10-19(17)16-7-3-2-4-8-16/h2-10,15,18,20H,11-14,22H2,1H3/t15-,18+,20-/m0/s1
InChIKeyJYXQDSRAXHBFSP-CVAIRZPRSA-N
MW339.44 g/mol
LogP3.19
Rot. Bonds3

About (3R,4S,7S)-7-amino-4-methyl-3-[(2-phenylphenyl)methyl]-1,5-dioxonan-6-one

(3R,4S,7S)-7-amino-4-methyl-3-[(2-phenylphenyl)methyl]-1,5-dioxonan-6-one (PubChem CID 118652462) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3R,4S,7S)-7-amino-4-methyl-3-[(2-phenylphenyl)methyl]-1,5-dioxonan-6-one.

Molecular Properties

Compound Name(3R,4S,7S)-7-amino-4-methyl-3-[(2-phenylphenyl)methyl]-1,5-dioxonan-6-one
PubChem CID118652462
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(3R,4S,7S)-7-amino-4-methyl-3-[(2-phenylphenyl)methyl]-1,5-dioxonan-6-one
SMILESC[C@@H]1OC(=O)[C@@H](N)CCOC[C@H]1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C21H25NO3/c1-15-18(14-24-12-11-20(22)21(23)25-15)13-17-9-5-6-10-19(17)16-7-3-2-4-8-16/h2-10,15,18,20H,11-14,22H2,1H3/t15-,18+,20-/m0/s1
InChIKeyJYXQDSRAXHBFSP-CVAIRZPRSA-N
XLogP3.19
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one
CID 121460717
(3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride
CID 162316576
(3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one
CID 118653490
(3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one
CID 118501786
(3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one
CID 130205019
(3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one
CID 118501787
5-benzyl-4-methyl-1,3-dioxane
CID 12704146
2-[(4-aminooxan-3-yl)methyl]benzonitrile
CID 71649115
2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile
CID 97168922
(3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one
CID 118496522
[(3S,6S,7R,8S)-8-ethyl-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] benzoate
CID 158373755
(3S,4S)-3-[(2-chlorophenyl)methyl]oxane-4-thiol
CID 97169917

Frequently Asked Questions

What is the IUPAC name of (3R,4S,7S)-7-amino-4-methyl-3-[(2-phenylphenyl)methyl]-1,5-dioxonan-6-one?
The IUPAC name of (3R,4S,7S)-7-amino-4-methyl-3-[(2-phenylphenyl)methyl]-1,5-dioxonan-6-one (CID 118652462) is (3R,4S,7S)-7-amino-4-methyl-3-[(2-phenylphenyl)methyl]-1,5-dioxonan-6-one.
What is the SMILES notation for (3R,4S,7S)-7-amino-4-methyl-3-[(2-phenylphenyl)methyl]-1,5-dioxonan-6-one?
The canonical SMILES for (3R,4S,7S)-7-amino-4-methyl-3-[(2-phenylphenyl)methyl]-1,5-dioxonan-6-one is C[C@@H]1OC(=O)[C@@H](N)CCOC[C@H]1Cc1ccccc1-c1ccccc1.
What is the InChIKey of (3R,4S,7S)-7-amino-4-methyl-3-[(2-phenylphenyl)methyl]-1,5-dioxonan-6-one?
The InChIKey is JYXQDSRAXHBFSP-CVAIRZPRSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15-18(14-24-12-11-20(22)21(23)25-15)13-17-9-5-6-10-19(17)16-7-3-2-4-8-16/h2-10,15,18,20H,11-14,22H2,1H3/t15-,18+,20-/m0/s1.
What are the key properties of (3R,4S,7S)-7-amino-4-methyl-3-[(2-phenylphenyl)methyl]-1,5-dioxonan-6-one?
(3R,4S,7S)-7-amino-4-methyl-3-[(2-phenylphenyl)methyl]-1,5-dioxonan-6-one has a molecular weight of 339.44 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,7S)-7-amino-4-methyl-3-[(2-phenylphenyl)methyl]-1,5-dioxonan-6-one is sourced from PubChem (CID 118652462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).