acetic acid;[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(4-propylpyrimidin-5-yl)methanone

C17H26N4O3 — CID 154907027

IUPACacetic acid;[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(4-propylpyrimidin-5-yl)methanone
SMILESCC(=O)O.CCCc1ncncc1C(=O)N1C[C@H]2CC[C@@H](C1)C2N
InChIInChI=1S/C15H22N4O.C2H4O2/c1-2-3-13-12(6-17-9-18-13)15(20)19-7-10-4-5-11(8-19)14(10)16;1-2(3)4/h6,9-11,14H,2-5,7-8,16H2,1H3;1H3,(H,3,4)/t10-,11+,14?;
InChIKeySOSWFVBEROQLDF-LSHWYJCTSA-N
MW334.42 g/mol
LogP1.33
Rot. Bonds3

About acetic acid;[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(4-propylpyrimidin-5-yl)methanone

acetic acid;[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(4-propylpyrimidin-5-yl)methanone (PubChem CID 154907027) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is acetic acid;[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(4-propylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Nameacetic acid;[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(4-propylpyrimidin-5-yl)methanone
PubChem CID154907027
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Nameacetic acid;[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(4-propylpyrimidin-5-yl)methanone
SMILESCC(=O)O.CCCc1ncncc1C(=O)N1C[C@H]2CC[C@@H](C1)C2N
InChIInChI=1S/C15H22N4O.C2H4O2/c1-2-3-13-12(6-17-9-18-13)15(20)19-7-10-4-5-11(8-19)14(10)16;1-2(3)4/h6,9-11,14H,2-5,7-8,16H2,1H3;1H3,(H,3,4)/t10-,11+,14?;
InChIKeySOSWFVBEROQLDF-LSHWYJCTSA-N
XLogP1.33
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-propan-2-yl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 86283426
[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone
CID 91793013
[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(4-propylpyrimidin-5-yl)methanone
CID 97129895
(2S,4S)-4-amino-N-methyl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
CID 56707644
aziridin-1-yl-(4-ethylpyrimidin-5-yl)methanone
CID 131154697
[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(4-propylpyrimidin-5-yl)methanone
CID 95554892
1-(4-butylpyrimidin-5-yl)ethanone
CID 134232380
[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-(4-propylpyrimidin-5-yl)methanone
CID 97120712
[4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-propylpyrimidin-5-yl)methanone
CID 56744089
(3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978340
N-[1-(phenylcarbamoyl)piperidin-4-yl]-4-propylpyrimidine-5-carboxamide
CID 77094686
[(3R,4S)-3-(dimethylamino)-4-(triazol-1-yl)pyrrolidin-1-yl]-(4-ethylpyrimidin-5-yl)methanone
CID 154762028

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(4-propylpyrimidin-5-yl)methanone?
The IUPAC name of acetic acid;[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(4-propylpyrimidin-5-yl)methanone (CID 154907027) is acetic acid;[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(4-propylpyrimidin-5-yl)methanone.
What is the SMILES notation for acetic acid;[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(4-propylpyrimidin-5-yl)methanone?
The canonical SMILES for acetic acid;[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(4-propylpyrimidin-5-yl)methanone is CC(=O)O.CCCc1ncncc1C(=O)N1C[C@H]2CC[C@@H](C1)C2N.
What is the InChIKey of acetic acid;[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(4-propylpyrimidin-5-yl)methanone?
The InChIKey is SOSWFVBEROQLDF-LSHWYJCTSA-N. The full InChI is InChI=1S/C15H22N4O.C2H4O2/c1-2-3-13-12(6-17-9-18-13)15(20)19-7-10-4-5-11(8-19)14(10)16;1-2(3)4/h6,9-11,14H,2-5,7-8,16H2,1H3;1H3,(H,3,4)/t10-,11+,14?;.
What are the key properties of acetic acid;[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(4-propylpyrimidin-5-yl)methanone?
acetic acid;[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(4-propylpyrimidin-5-yl)methanone has a molecular weight of 334.42 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(4-propylpyrimidin-5-yl)methanone is sourced from PubChem (CID 154907027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).