phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate

C20H26N2O3 — CID 98786241

IUPACphenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate
SMILESO=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C20H26N2O3/c23-19(14-17-13-15-6-7-16(17)12-15)21-8-10-22(11-9-21)20(24)25-18-4-2-1-3-5-18/h1-5,15-17H,6-14H2/t15-,16-,17+/m0/s1
InChIKeyVAPINLQOCQGYHG-YESZJQIVSA-N
MW342.44 g/mol
LogP3.16
Rot. Bonds3

About phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate

phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate (PubChem CID 98786241) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate
PubChem CID98786241
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Namephenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate
SMILESO=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C20H26N2O3/c23-19(14-17-13-15-6-7-16(17)12-15)21-8-10-22(11-9-21)20(24)25-18-4-2-1-3-5-18/h1-5,15-17H,6-14H2/t15-,16-,17+/m0/s1
InChIKeyVAPINLQOCQGYHG-YESZJQIVSA-N
XLogP3.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 78783667
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 8012085
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079737
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572710
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26559319
2-[4-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 21174699
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 47024463
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 98348118
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 21174703
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558161
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558160
1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one
CID 79558066

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate (CID 98786241) is phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate is O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCN(C(=O)Oc2ccccc2)CC1.
What is the InChIKey of phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is VAPINLQOCQGYHG-YESZJQIVSA-N. The full InChI is InChI=1S/C20H26N2O3/c23-19(14-17-13-15-6-7-16(17)12-15)21-8-10-22(11-9-21)20(24)25-18-4-2-1-3-5-18/h1-5,15-17H,6-14H2/t15-,16-,17+/m0/s1.
What are the key properties of phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate?
phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 98786241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).