2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid

C19H26N2O6 — CID 77424988

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1CC(=O)O
InChIInChI=1S/C19H26N2O6/c1-19(2,3)27-18(25)21-10-9-20(12-15(21)11-16(22)23)17(24)26-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,22,23)
InChIKeyPNXCGQIZIZHADE-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.72
Rot. Bonds4

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid (PubChem CID 77424988) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
PubChem CID77424988
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1CC(=O)O
InChIInChI=1S/C19H26N2O6/c1-19(2,3)27-18(25)21-10-9-20(12-15(21)11-16(22)23)17(24)26-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,22,23)
InChIKeyPNXCGQIZIZHADE-UHFFFAOYSA-N
XLogP2.72
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70281069
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
1-O-benzyl 4-O-tert-butyl 2-(bromomethyl)-1,4-diazepane-1,4-dicarboxylate
CID 146629134
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70972533
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3-ethoxycarbonyl-2-methylpyrrol-1-yl)ethyl]piperazine-1,4-dicarboxylate
CID 68988156
2-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-2-yl]acetic acid
CID 161203403
ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate
CID 154695968
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]piperazine-1,4-dicarboxylate
CID 91129317
benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 68818466
4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate
CID 129463343

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid (CID 77424988) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid is CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1CC(=O)O.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid?
The InChIKey is PNXCGQIZIZHADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-19(2,3)27-18(25)21-10-9-20(12-15(21)11-16(22)23)17(24)26-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,22,23).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid has a molecular weight of 378.43 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid is sourced from PubChem (CID 77424988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).