[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone

C21H28N2O3 — CID 52532259

IUPAC[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
SMILESCC(C)=C[C@H]1[C@@H](C(=O)N2CCN(C(=O)c3ccccc3O)CC2)C1(C)C
InChIInChI=1S/C21H28N2O3/c1-14(2)13-16-18(21(16,3)4)20(26)23-11-9-22(10-12-23)19(25)15-7-5-6-8-17(15)24/h5-8,13,16,18,24H,9-12H2,1-4H3/t16-,18-/m0/s1
InChIKeyCWHMUZCUIQSSCY-WMZOPIPTSA-N
MW356.47 g/mol
LogP2.91
Rot. Bonds3

About [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone

[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone (PubChem CID 52532259) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
PubChem CID52532259
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
SMILESCC(C)=C[C@H]1[C@@H](C(=O)N2CCN(C(=O)c3ccccc3O)CC2)C1(C)C
InChIInChI=1S/C21H28N2O3/c1-14(2)13-16-18(21(16,3)4)20(26)23-11-9-22(10-12-23)19(25)15-7-5-6-8-17(15)24/h5-8,13,16,18,24H,9-12H2,1-4H3/t16-,18-/m0/s1
InChIKeyCWHMUZCUIQSSCY-WMZOPIPTSA-N
XLogP2.91
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
CID 52532257
1-[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 42930403
[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(furan-3-carbonyl)piperazin-1-yl]methanone
CID 32534550
[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 51271912
(4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
CID 26010739
[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 52529685
N-[2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]ethyl]-2-hydroxybenzamide
CID 60572075
2-[1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperidin-4-yl]acetamide
CID 95567679
[4-(2-hydroxybenzoyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119294607
[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone
CID 98786472
1-[1-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperidin-4-yl]imidazolidin-2-one
CID 94628026
[4-(2-bromobenzoyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 108534141

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone?
The IUPAC name of [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone (CID 52532259) is [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone is CC(C)=C[C@H]1[C@@H](C(=O)N2CCN(C(=O)c3ccccc3O)CC2)C1(C)C.
What is the InChIKey of [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone?
The InChIKey is CWHMUZCUIQSSCY-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14(2)13-16-18(21(16,3)4)20(26)23-11-9-22(10-12-23)19(25)15-7-5-6-8-17(15)24/h5-8,13,16,18,24H,9-12H2,1-4H3/t16-,18-/m0/s1.
What are the key properties of [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone?
[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone has a molecular weight of 356.47 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 52532259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).