tert-butyl-[5-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenyl]carbamic acid

C17H22ClNO3 — CID 67044790

IUPACtert-butyl-[5-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenyl]carbamic acid
SMILESCc1c(C#CC(C)(C)O)cc(Cl)cc1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C17H22ClNO3/c1-11-12(7-8-17(5,6)22)9-13(18)10-14(11)19(15(20)21)16(2,3)4/h9-10,22H,1-6H3,(H,20,21)
InChIKeyRRWVIRGSBSSTGB-UHFFFAOYSA-N
MW323.82 g/mol
LogP4.05
Rot. Bonds1

About tert-butyl-[5-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenyl]carbamic acid

tert-butyl-[5-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenyl]carbamic acid (PubChem CID 67044790) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is tert-butyl-[5-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[5-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenyl]carbamic acid
PubChem CID67044790
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Nametert-butyl-[5-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenyl]carbamic acid
SMILESCc1c(C#CC(C)(C)O)cc(Cl)cc1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C17H22ClNO3/c1-11-12(7-8-17(5,6)22)9-13(18)10-14(11)19(15(20)21)16(2,3)4/h9-10,22H,1-6H3,(H,20,21)
InChIKeyRRWVIRGSBSSTGB-UHFFFAOYSA-N
XLogP4.05
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenyl]carbamic acid?
The IUPAC name of tert-butyl-[5-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenyl]carbamic acid (CID 67044790) is tert-butyl-[5-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[5-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenyl]carbamic acid?
The canonical SMILES for tert-butyl-[5-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenyl]carbamic acid is Cc1c(C#CC(C)(C)O)cc(Cl)cc1N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[5-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenyl]carbamic acid?
The InChIKey is RRWVIRGSBSSTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-11-12(7-8-17(5,6)22)9-13(18)10-14(11)19(15(20)21)16(2,3)4/h9-10,22H,1-6H3,(H,20,21).
What are the key properties of tert-butyl-[5-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenyl]carbamic acid?
tert-butyl-[5-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenyl]carbamic acid has a molecular weight of 323.82 g/mol, XLogP of 4.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-2-methylphenyl]carbamic acid is sourced from PubChem (CID 67044790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).