lithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate

C23H41LiN2O6 — CID 175971586

IUPAClithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
SMILESCC(C)[C@H](NCCCC1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C.[Li+]
InChIInChI=1S/C23H42N2O6.Li/c1-16(2)17(18(26)30-21(3,4)5)24-13-9-10-23(19(27)28)11-14-25(15-12-23)20(29)31-22(6,7)8;/h16-17,24H,9-15H2,1-8H3,(H,27,28);/q;+1/p-1/t17-;/m0./s1
InChIKeyLWDANXFSNZKTDK-LMOVPXPDSA-M
MW448.53 g/mol
LogP-0.51
Rot. Bonds8

About lithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate

lithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate (PubChem CID 175971586) has the molecular formula C23H41LiN2O6 and a molecular weight of 448.53 g/mol. Its IUPAC name is lithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namelithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
PubChem CID175971586
Molecular FormulaC23H41LiN2O6
Molecular Weight448.53 g/mol
Exact Mass448.31
IUPAC Namelithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
SMILESCC(C)[C@H](NCCCC1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C.[Li+]
InChIInChI=1S/C23H42N2O6.Li/c1-16(2)17(18(26)30-21(3,4)5)24-13-9-10-23(19(27)28)11-14-25(15-12-23)20(29)31-22(6,7)8;/h16-17,24H,9-15H2,1-8H3,(H,27,28);/q;+1/p-1/t17-;/m0./s1
InChIKeyLWDANXFSNZKTDK-LMOVPXPDSA-M
XLogP-0.51
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze lithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 150743195
4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 139270550
1-O-tert-butyl 4-O-ethyl 4-[2-(methylamino)ethyl]piperidine-1,4-dicarboxylate
CID 58893172
4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165495257
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 132989321
tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate
CID 21309732
tert-butyl 4-carbamoyl-4-propylpiperidine-1-carboxylate
CID 146844151
tert-butyl 4-[(1R)-1-aminoethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 176653558
tert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate
CID 176653567
4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 170991967
1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
1-O-tert-butyl 4-O-ethyl 4-propan-2-ylpiperidine-1,4-dicarboxylate
CID 53393416

Frequently Asked Questions

What is the IUPAC name of lithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
The IUPAC name of lithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate (CID 175971586) is lithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate.
What is the SMILES notation for lithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
The canonical SMILES for lithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate is CC(C)[C@H](NCCCC1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C.[Li+].
What is the InChIKey of lithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
The InChIKey is LWDANXFSNZKTDK-LMOVPXPDSA-M. The full InChI is InChI=1S/C23H42N2O6.Li/c1-16(2)17(18(26)30-21(3,4)5)24-13-9-10-23(19(27)28)11-14-25(15-12-23)20(29)31-22(6,7)8;/h16-17,24H,9-15H2,1-8H3,(H,27,28);/q;+1/p-1/t17-;/m0./s1.
What are the key properties of lithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
lithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate has a molecular weight of 448.53 g/mol, XLogP of -0.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 175971586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).