acetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone

C18H26N2O4 — CID 154910051

IUPACacetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
SMILESCC(=O)O.NC1[C@@H]2CC[C@H]1CN(C(=O)Cc1ccc(CO)cc1)C2
InChIInChI=1S/C16H22N2O2.C2H4O2/c17-16-13-5-6-14(16)9-18(8-13)15(20)7-11-1-3-12(10-19)4-2-11;1-2(3)4/h1-4,13-14,16,19H,5-10,17H2;1H3,(H,3,4)/t13-,14+,16?;
InChIKeySHTKLMPONZKEDN-DNCNHEBUSA-N
MW334.42 g/mol
LogP1.01
Rot. Bonds3

About acetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone

acetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone (PubChem CID 154910051) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is acetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone.

Molecular Properties

Compound Nameacetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
PubChem CID154910051
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nameacetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
SMILESCC(=O)O.NC1[C@@H]2CC[C@H]1CN(C(=O)Cc1ccc(CO)cc1)C2
InChIInChI=1S/C16H22N2O2.C2H4O2/c17-16-13-5-6-14(16)9-18(8-13)15(20)7-11-1-3-12(10-19)4-2-11;1-2(3)4/h1-4,13-14,16,19H,5-10,17H2;1H3,(H,3,4)/t13-,14+,16?;
InChIKeySHTKLMPONZKEDN-DNCNHEBUSA-N
XLogP1.01
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 133122728
1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride
CID 154907116
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
acetic acid;[4-(hydroxymethyl)phenyl]methanol
CID 71354218
1-(3-aminoazetidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 63753631
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 56896554
1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70721950
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone
CID 66211397
1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone;hydrochloride
CID 154910718
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-ethoxyphenyl)ethanone
CID 110866761
(3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 133109698
(3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 70706253

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The IUPAC name of acetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone (CID 154910051) is acetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone.
What is the SMILES notation for acetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The canonical SMILES for acetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone is CC(=O)O.NC1[C@@H]2CC[C@H]1CN(C(=O)Cc1ccc(CO)cc1)C2.
What is the InChIKey of acetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The InChIKey is SHTKLMPONZKEDN-DNCNHEBUSA-N. The full InChI is InChI=1S/C16H22N2O2.C2H4O2/c17-16-13-5-6-14(16)9-18(8-13)15(20)7-11-1-3-12(10-19)4-2-11;1-2(3)4/h1-4,13-14,16,19H,5-10,17H2;1H3,(H,3,4)/t13-,14+,16?;.
What are the key properties of acetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
acetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone has a molecular weight of 334.42 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone is sourced from PubChem (CID 154910051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).