tert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate

C22H34N2O4 — CID 139945179

IUPACtert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCOC(=O)CCc1ccc(N2C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]2C)cc1
InChIInChI=1S/C22H34N2O4/c1-7-27-20(25)13-10-18-8-11-19(12-9-18)23-14-17(3)24(15-16(23)2)21(26)28-22(4,5)6/h8-9,11-12,16-17H,7,10,13-15H2,1-6H3/t16-,17+/m1/s1
InChIKeyJGWGMIMUGJTKNK-SJORKVTESA-N
MW390.52 g/mol
LogP4.02
Rot. Bonds5

About tert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 139945179) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID139945179
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Nametert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCOC(=O)CCc1ccc(N2C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]2C)cc1
InChIInChI=1S/C22H34N2O4/c1-7-27-20(25)13-10-18-8-11-19(12-9-18)23-14-17(3)24(15-16(23)2)21(26)28-22(4,5)6/h8-9,11-12,16-17H,7,10,13-15H2,1-6H3/t16-,17+/m1/s1
InChIKeyJGWGMIMUGJTKNK-SJORKVTESA-N
XLogP4.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,5S)-2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652880
tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652660
tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164531354
tert-butyl 2-[4-[4-(3-ethoxy-3-oxopropyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 166779655
tert-butyl (2R)-4-(3-ethoxy-3-oxopropyl)-2-methylpiperazine-1-carboxylate
CID 130211602
tert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate
CID 156663186
ethyl 3-[4-(azepan-1-yl)phenyl]propanoate
CID 59859896
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate
CID 156698914
tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 165180512
6-[(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67514233
tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 175627860

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate (CID 139945179) is tert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate is CCOC(=O)CCc1ccc(N2C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]2C)cc1.
What is the InChIKey of tert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is JGWGMIMUGJTKNK-SJORKVTESA-N. The full InChI is InChI=1S/C22H34N2O4/c1-7-27-20(25)13-10-18-8-11-19(12-9-18)23-14-17(3)24(15-16(23)2)21(26)28-22(4,5)6/h8-9,11-12,16-17H,7,10,13-15H2,1-6H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 139945179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).