(1S,3S)-1-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1,3-dicarboxylic acid

C20H29N2O6+ — CID 87446479

IUPAC(1S,3S)-1-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)NC1C[C@](C)(C(=O)O)C[N@+](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C20H28N2O6/c1-19(2,3)28-17(25)21-15-10-20(4,16(23)24)13-22(12-15,18(26)27)11-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H2-,21,23,24,25,26,27)/p+1/t15?,20-,22+/m0/s1
InChIKeyXINRZSDYUSEUDW-DIUPPUJESA-O
MW393.46 g/mol
LogP3.07
Rot. Bonds4

About (1S,3S)-1-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1,3-dicarboxylic acid

(1S,3S)-1-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1,3-dicarboxylic acid (PubChem CID 87446479) has the molecular formula C20H29N2O6+ and a molecular weight of 393.46 g/mol. Its IUPAC name is (1S,3S)-1-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(1S,3S)-1-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1,3-dicarboxylic acid
PubChem CID87446479
Molecular FormulaC20H29N2O6+
Molecular Weight393.46 g/mol
Exact Mass393.20
IUPAC Name(1S,3S)-1-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)NC1C[C@](C)(C(=O)O)C[N@+](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C20H28N2O6/c1-19(2,3)28-17(25)21-15-10-20(4,16(23)24)13-22(12-15,18(26)27)11-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H2-,21,23,24,25,26,27)/p+1/t15?,20-,22+/m0/s1
InChIKeyXINRZSDYUSEUDW-DIUPPUJESA-O
XLogP3.07
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2,2,6,6-tetramethyl-1-phenylmethoxypiperidin-4-yl)carbamate
CID 58420812
(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 67320932
tert-butyl N-[(2S,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]carbamate
CID 92998286
tert-butyl N-(4-hydroxy-4-phenylcyclohexyl)carbamate
CID 142554256
benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 142751835
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid
CID 91079209
tert-butyl N-[6-(pyridin-4-ylmethyl)spiro[3.3]heptan-2-yl]carbamate
CID 166834794
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[3-(1-phenylpropan-2-ylamino)cyclobutyl]carbamate
CID 103759638
tert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate
CID 59028706
(4R)-1-benzyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]azepan-1-ium-1-carboxylate
CID 87488650
tert-butyl N-(8-phenylmethoxy-1-oxaspiro[4.5]decan-3-yl)carbamate
CID 166168690

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1,3-dicarboxylic acid?
The IUPAC name of (1S,3S)-1-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1,3-dicarboxylic acid (CID 87446479) is (1S,3S)-1-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1,3-dicarboxylic acid.
What is the SMILES notation for (1S,3S)-1-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1,3-dicarboxylic acid?
The canonical SMILES for (1S,3S)-1-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1,3-dicarboxylic acid is CC(C)(C)OC(=O)NC1C[C@](C)(C(=O)O)C[N@+](Cc2ccccc2)(C(=O)O)C1.
What is the InChIKey of (1S,3S)-1-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1,3-dicarboxylic acid?
The InChIKey is XINRZSDYUSEUDW-DIUPPUJESA-O. The full InChI is InChI=1S/C20H28N2O6/c1-19(2,3)28-17(25)21-15-10-20(4,16(23)24)13-22(12-15,18(26)27)11-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H2-,21,23,24,25,26,27)/p+1/t15?,20-,22+/m0/s1.
What are the key properties of (1S,3S)-1-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1,3-dicarboxylic acid?
(1S,3S)-1-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1,3-dicarboxylic acid has a molecular weight of 393.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-benzyl-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-ium-1,3-dicarboxylic acid is sourced from PubChem (CID 87446479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).