lithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide

C25H25LiN2O7 — CID 160891165

IUPAClithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide
SMILESCOC(=O)C1(c2ccc3onc(C)c3c2)CC1.Cc1noc2ccc(C3(C(=O)O)CC3)cc12.[Li+].[OH-]
InChIInChI=1S/C13H13NO3.C12H11NO3.Li.H2O/c1-8-10-7-9(3-4-11(10)17-14-8)13(5-6-13)12(15)16-2;1-7-9-6-8(2-3-10(9)16-13-7)12(4-5-12)11(14)15;;/h3-4,7H,5-6H2,1-2H3;2-3,6H,4-5H2,1H3,(H,14,15);;1H2/q;;+1;/p-1
InChIKeySOHCOQIDSNVBFB-UHFFFAOYSA-M
MW472.42 g/mol
LogP1.42
Rot. Bonds4

About lithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide

lithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide (PubChem CID 160891165) has the molecular formula C25H25LiN2O7 and a molecular weight of 472.42 g/mol. Its IUPAC name is lithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide
PubChem CID160891165
Molecular FormulaC25H25LiN2O7
Molecular Weight472.42 g/mol
Exact Mass472.18
IUPAC Namelithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide
SMILESCOC(=O)C1(c2ccc3onc(C)c3c2)CC1.Cc1noc2ccc(C3(C(=O)O)CC3)cc12.[Li+].[OH-]
InChIInChI=1S/C13H13NO3.C12H11NO3.Li.H2O/c1-8-10-7-9(3-4-11(10)17-14-8)13(5-6-13)12(15)16-2;1-7-9-6-8(2-3-10(9)16-13-7)12(4-5-12)11(14)15;;/h3-4,7H,5-6H2,1-2H3;2-3,6H,4-5H2,1H3,(H,14,15);;1H2/q;;+1;/p-1
InChIKeySOHCOQIDSNVBFB-UHFFFAOYSA-M
XLogP1.42
TPSA145.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze lithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carbaldehyde
CID 121258466
methyl 1-(3-methylphenyl)cyclopropane-1-carboxylate
CID 105444214
1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 16770133
methyl 1-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxylate
CID 116963958
2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid
CID 117293081
1-[4-[4-[4-[(cyclopropylmethylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66578438
methyl 1-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate
CID 90298966
ethane;1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 143872791
1-[4-[4-[3-methyl-4-[(2-phenoxyacetyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66578302
5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid
CID 71266196
1-(1,3-benzoxazol-5-yl)cyclopropane-1-carboxylic acid
CID 59129317
methyl 1-(4-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylate
CID 146506690

Frequently Asked Questions

What is the IUPAC name of lithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide?
The IUPAC name of lithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide (CID 160891165) is lithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide.
What is the SMILES notation for lithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide?
The canonical SMILES for lithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide is COC(=O)C1(c2ccc3onc(C)c3c2)CC1.Cc1noc2ccc(C3(C(=O)O)CC3)cc12.[Li+].[OH-].
What is the InChIKey of lithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide?
The InChIKey is SOHCOQIDSNVBFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO3.C12H11NO3.Li.H2O/c1-8-10-7-9(3-4-11(10)17-14-8)13(5-6-13)12(15)16-2;1-7-9-6-8(2-3-10(9)16-13-7)12(4-5-12)11(14)15;;/h3-4,7H,5-6H2,1-2H3;2-3,6H,4-5H2,1H3,(H,14,15);;1H2/q;;+1;/p-1.
What are the key properties of lithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide?
lithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide has a molecular weight of 472.42 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide is sourced from PubChem (CID 160891165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).