lithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride

C19H25ClLiN3O5 — CID 173026707

IUPAClithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1nc2c(C(=O)O)cc(Cl)cc2o1.[H-].[Li+]
InChIInChI=1S/C19H24ClN3O5.Li.H/c1-10-8-22(18(26)28-19(3,4)5)9-11(2)23(10)17-21-15-13(16(24)25)6-12(20)7-14(15)27-17;;/h6-7,10-11H,8-9H2,1-5H3,(H,24,25);;/q;+1;-1/t10-,11-;;/m0../s1
InChIKeyAOWVUNIWGGYKAH-ULEGLUPFSA-N
MW417.82 g/mol
LogP1.13
Rot. Bonds2

About lithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride

lithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride (PubChem CID 173026707) has the molecular formula C19H25ClLiN3O5 and a molecular weight of 417.82 g/mol. Its IUPAC name is lithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride.

Molecular Properties

Compound Namelithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride
PubChem CID173026707
Molecular FormulaC19H25ClLiN3O5
Molecular Weight417.82 g/mol
Exact Mass417.16
IUPAC Namelithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1nc2c(C(=O)O)cc(Cl)cc2o1.[H-].[Li+]
InChIInChI=1S/C19H24ClN3O5.Li.H/c1-10-8-22(18(26)28-19(3,4)5)9-11(2)23(10)17-21-15-13(16(24)25)6-12(20)7-14(15)27-17;;/h6-7,10-11H,8-9H2,1-5H3,(H,24,25);;/q;+1;-1/t10-,11-;;/m0../s1
InChIKeyAOWVUNIWGGYKAH-ULEGLUPFSA-N
XLogP1.13
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze lithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66874681
2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66873266
methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 66873570
methyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 66873931
tert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331196
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
6-chloro-2-[(3S)-3-ethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66874118
tert-butyl (3R)-4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331336
tert-butyl (3S)-4-(5-chloro-7-cyclopropyl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331134
tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 175627860
tert-butyl 3,5-dimethyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 59406986
tert-butyl (3S)-4-(5-chloro-7-cyano-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331086

Frequently Asked Questions

What is the IUPAC name of lithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride?
The IUPAC name of lithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride (CID 173026707) is lithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride.
What is the SMILES notation for lithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride?
The canonical SMILES for lithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride is C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1nc2c(C(=O)O)cc(Cl)cc2o1.[H-].[Li+].
What is the InChIKey of lithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride?
The InChIKey is AOWVUNIWGGYKAH-ULEGLUPFSA-N. The full InChI is InChI=1S/C19H24ClN3O5.Li.H/c1-10-8-22(18(26)28-19(3,4)5)9-11(2)23(10)17-21-15-13(16(24)25)6-12(20)7-14(15)27-17;;/h6-7,10-11H,8-9H2,1-5H3,(H,24,25);;/q;+1;-1/t10-,11-;;/m0../s1.
What are the key properties of lithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride?
lithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride has a molecular weight of 417.82 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride is sourced from PubChem (CID 173026707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).