tert-butyl-[1-(2,3-dichlorophenyl)-3-hydroxypropyl]carbamic acid

C14H19Cl2NO3 — CID 66671699

IUPACtert-butyl-[1-(2,3-dichlorophenyl)-3-hydroxypropyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CCO)c1cccc(Cl)c1Cl
InChIInChI=1S/C14H19Cl2NO3/c1-14(2,3)17(13(19)20)11(7-8-18)9-5-4-6-10(15)12(9)16/h4-6,11,18H,7-8H2,1-3H3,(H,19,20)
InChIKeyHKEGMTGZBUNSFC-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.20
Rot. Bonds4

About tert-butyl-[1-(2,3-dichlorophenyl)-3-hydroxypropyl]carbamic acid

tert-butyl-[1-(2,3-dichlorophenyl)-3-hydroxypropyl]carbamic acid (PubChem CID 66671699) has the molecular formula C14H19Cl2NO3 and a molecular weight of 320.22 g/mol. Its IUPAC name is tert-butyl-[1-(2,3-dichlorophenyl)-3-hydroxypropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-(2,3-dichlorophenyl)-3-hydroxypropyl]carbamic acid
PubChem CID66671699
Molecular FormulaC14H19Cl2NO3
Molecular Weight320.22 g/mol
Exact Mass319.07
IUPAC Nametert-butyl-[1-(2,3-dichlorophenyl)-3-hydroxypropyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CCO)c1cccc(Cl)c1Cl
InChIInChI=1S/C14H19Cl2NO3/c1-14(2,3)17(13(19)20)11(7-8-18)9-5-4-6-10(15)12(9)16/h4-6,11,18H,7-8H2,1-3H3,(H,19,20)
InChIKeyHKEGMTGZBUNSFC-UHFFFAOYSA-N
XLogP4.20
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(2,3-dichlorophenyl)-3-hydroxypropyl]carbamic acid?
The IUPAC name of tert-butyl-[1-(2,3-dichlorophenyl)-3-hydroxypropyl]carbamic acid (CID 66671699) is tert-butyl-[1-(2,3-dichlorophenyl)-3-hydroxypropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-(2,3-dichlorophenyl)-3-hydroxypropyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-(2,3-dichlorophenyl)-3-hydroxypropyl]carbamic acid is CC(C)(C)N(C(=O)O)C(CCO)c1cccc(Cl)c1Cl.
What is the InChIKey of tert-butyl-[1-(2,3-dichlorophenyl)-3-hydroxypropyl]carbamic acid?
The InChIKey is HKEGMTGZBUNSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO3/c1-14(2,3)17(13(19)20)11(7-8-18)9-5-4-6-10(15)12(9)16/h4-6,11,18H,7-8H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl-[1-(2,3-dichlorophenyl)-3-hydroxypropyl]carbamic acid?
tert-butyl-[1-(2,3-dichlorophenyl)-3-hydroxypropyl]carbamic acid has a molecular weight of 320.22 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(2,3-dichlorophenyl)-3-hydroxypropyl]carbamic acid is sourced from PubChem (CID 66671699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).