(3R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-ium-1-carboxylate

C26H34N2O7S — CID 87647982

IUPAC(3R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[N+](Cc2ccccc2)(C(=O)[O-])C[C@H]1CCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H34N2O7S/c1-26(2,3)35-24(29)27-15-16-28(25(30)31,18-20-8-6-5-7-9-20)19-21(27)14-17-34-22-10-12-23(13-11-22)36(4,32)33/h5-13,21H,14-19H2,1-4H3/t21-,28?/m1/s1
InChIKeyIKAMRZCNPKMBJN-IHKRANBOSA-N
MW518.63 g/mol
LogP2.84
Rot. Bonds7

About (3R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-ium-1-carboxylate

(3R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-ium-1-carboxylate (PubChem CID 87647982) has the molecular formula C26H34N2O7S and a molecular weight of 518.63 g/mol. Its IUPAC name is (3R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(3R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-ium-1-carboxylate
PubChem CID87647982
Molecular FormulaC26H34N2O7S
Molecular Weight518.63 g/mol
Exact Mass518.21
IUPAC Name(3R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[N+](Cc2ccccc2)(C(=O)[O-])C[C@H]1CCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H34N2O7S/c1-26(2,3)35-24(29)27-15-16-28(25(30)31,18-20-8-6-5-7-9-20)19-21(27)14-17-34-22-10-12-23(13-11-22)36(4,32)33/h5-13,21H,14-19H2,1-4H3/t21-,28?/m1/s1
InChIKeyIKAMRZCNPKMBJN-IHKRANBOSA-N
XLogP2.84
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-benzyl-3-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylic acid
CID 87647977
(3R)-1-benzyl-3-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylate
CID 87647170
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70281069
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70972533
1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate
CID 170958286
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
azane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate
CID 174583000
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-ium-1-carboxylate?
The IUPAC name of (3R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-ium-1-carboxylate (CID 87647982) is (3R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-ium-1-carboxylate.
What is the SMILES notation for (3R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-ium-1-carboxylate?
The canonical SMILES for (3R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-ium-1-carboxylate is CC(C)(C)OC(=O)N1CC[N+](Cc2ccccc2)(C(=O)[O-])C[C@H]1CCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (3R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-ium-1-carboxylate?
The InChIKey is IKAMRZCNPKMBJN-IHKRANBOSA-N. The full InChI is InChI=1S/C26H34N2O7S/c1-26(2,3)35-24(29)27-15-16-28(25(30)31,18-20-8-6-5-7-9-20)19-21(27)14-17-34-22-10-12-23(13-11-22)36(4,32)33/h5-13,21H,14-19H2,1-4H3/t21-,28?/m1/s1.
What are the key properties of (3R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-ium-1-carboxylate?
(3R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-ium-1-carboxylate has a molecular weight of 518.63 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-ium-1-carboxylate is sourced from PubChem (CID 87647982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).