4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid

C20H28N2O4 — CID 66603591

IUPAC4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid
SMILESC/C=C\c1cc(C(=O)O)ccc1N1CCN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C20H28N2O4/c1-6-7-15-12-16(18(23)24)8-9-17(15)22-11-10-21(13-14(22)2)19(25)26-20(3,4)5/h6-9,12,14H,10-11,13H2,1-5H3,(H,23,24)/b7-6-/t14-/m1/s1
InChIKeyJCYJHISJLZGUQB-LMVHVUTASA-N
MW360.45 g/mol
LogP3.86
Rot. Bonds3

About 4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid

4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid (PubChem CID 66603591) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid
PubChem CID66603591
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid
SMILESC/C=C\c1cc(C(=O)O)ccc1N1CCN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C20H28N2O4/c1-6-7-15-12-16(18(23)24)8-9-17(15)22-11-10-21(13-14(22)2)19(25)26-20(3,4)5/h6-9,12,14H,10-11,13H2,1-5H3,(H,23,24)/b7-6-/t14-/m1/s1
InChIKeyJCYJHISJLZGUQB-LMVHVUTASA-N
XLogP3.86
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazine-1-carboxylic acid
CID 87544137
tert-butyl (3R)-4-(2-amino-5-bromophenyl)-3-methylpiperazine-1-carboxylate
CID 169452549
tert-butyl 4-(2-amino-5-bromophenyl)-3-methylpiperazine-1-carboxylate
CID 169452547
5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 131366316
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
2-bromo-1-[(3R)-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazin-1-yl]ethanone
CID 86647202
tert-butyl (3S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 171393994

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid (CID 66603591) is 4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid is C/C=C\c1cc(C(=O)O)ccc1N1CCN(C(=O)OC(C)(C)C)C[C@H]1C.
What is the InChIKey of 4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid?
The InChIKey is JCYJHISJLZGUQB-LMVHVUTASA-N. The full InChI is InChI=1S/C20H28N2O4/c1-6-7-15-12-16(18(23)24)8-9-17(15)22-11-10-21(13-14(22)2)19(25)26-20(3,4)5/h6-9,12,14H,10-11,13H2,1-5H3,(H,23,24)/b7-6-/t14-/m1/s1.
What are the key properties of 4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid?
4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid has a molecular weight of 360.45 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(Z)-prop-1-enyl]benzoic acid is sourced from PubChem (CID 66603591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).