(3R)-1-benzyl-3-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylic acid

C28H40N3O5+ — CID 87647977

IUPAC(3R)-1-benzyl-3-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylic acid
SMILESCN(C)Cc1ccc(OCC[C@@H]2C[N+](Cc3ccccc3)(C(=O)O)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H39N3O5/c1-28(2,3)36-26(32)30-16-17-31(27(33)34,20-23-9-7-6-8-10-23)21-24(30)15-18-35-25-13-11-22(12-14-25)19-29(4)5/h6-14,24H,15-21H2,1-5H3/p+1/t24-,31?/m1/s1
InChIKeyUNRQGVSQMSAUBH-LZDHLTRGSA-O
MW498.64 g/mol
LogP4.83
Rot. Bonds8

About (3R)-1-benzyl-3-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylic acid

(3R)-1-benzyl-3-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylic acid (PubChem CID 87647977) has the molecular formula C28H40N3O5+ and a molecular weight of 498.64 g/mol. Its IUPAC name is (3R)-1-benzyl-3-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-benzyl-3-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylic acid
PubChem CID87647977
Molecular FormulaC28H40N3O5+
Molecular Weight498.64 g/mol
Exact Mass498.30
IUPAC Name(3R)-1-benzyl-3-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylic acid
SMILESCN(C)Cc1ccc(OCC[C@@H]2C[N+](Cc3ccccc3)(C(=O)O)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H39N3O5/c1-28(2,3)36-26(32)30-16-17-31(27(33)34,20-23-9-7-6-8-10-23)21-24(30)15-18-35-25-13-11-22(12-14-25)19-29(4)5/h6-14,24H,15-21H2,1-5H3/p+1/t24-,31?/m1/s1
InChIKeyUNRQGVSQMSAUBH-LZDHLTRGSA-O
XLogP4.83
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylic acid?
The IUPAC name of (3R)-1-benzyl-3-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylic acid (CID 87647977) is (3R)-1-benzyl-3-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylic acid.
What is the SMILES notation for (3R)-1-benzyl-3-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylic acid?
The canonical SMILES for (3R)-1-benzyl-3-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylic acid is CN(C)Cc1ccc(OCC[C@@H]2C[N+](Cc3ccccc3)(C(=O)O)CCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of (3R)-1-benzyl-3-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylic acid?
The InChIKey is UNRQGVSQMSAUBH-LZDHLTRGSA-O. The full InChI is InChI=1S/C28H39N3O5/c1-28(2,3)36-26(32)30-16-17-31(27(33)34,20-23-9-7-6-8-10-23)21-24(30)15-18-35-25-13-11-22(12-14-25)19-29(4)5/h6-14,24H,15-21H2,1-5H3/p+1/t24-,31?/m1/s1.
What are the key properties of (3R)-1-benzyl-3-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylic acid?
(3R)-1-benzyl-3-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylic acid has a molecular weight of 498.64 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylic acid is sourced from PubChem (CID 87647977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).