tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid

C13H17ClFNO3 — CID 66671778

IUPACtert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CO)c1cccc(Cl)c1F
InChIInChI=1S/C13H17ClFNO3/c1-13(2,3)16(12(18)19)10(7-17)8-5-4-6-9(14)11(8)15/h4-6,10,17H,7H2,1-3H3,(H,18,19)
InChIKeyRRJGKWZVRZQUNF-UHFFFAOYSA-N
MW289.73 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid

tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid (PubChem CID 66671778) has the molecular formula C13H17ClFNO3 and a molecular weight of 289.73 g/mol. Its IUPAC name is tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid
PubChem CID66671778
Molecular FormulaC13H17ClFNO3
Molecular Weight289.73 g/mol
Exact Mass289.09
IUPAC Nametert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CO)c1cccc(Cl)c1F
InChIInChI=1S/C13H17ClFNO3/c1-13(2,3)16(12(18)19)10(7-17)8-5-4-6-9(14)11(8)15/h4-6,10,17H,7H2,1-3H3,(H,18,19)
InChIKeyRRJGKWZVRZQUNF-UHFFFAOYSA-N
XLogP3.29
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[1-(2,3-dichlorophenyl)-2-(methanesulfonamido)ethyl]carbamic acid
CID 66671631
2-[acetyl(methyl)amino]-2-(3-chloro-2-fluorophenyl)acetic acid
CID 114488209
tert-butyl-[(1R,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid
CID 66812753
tert-butyl-[(2S)-1-(2,6-difluorophenyl)-3-hydroxypropan-2-yl]carbamic acid
CID 67066068
2-(3-chloro-2-fluorophenyl)-2-[formyl(methyl)amino]acetic acid
CID 114488213
N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide
CID 172524574
(2R)-2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 130706318
2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 112704196
4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid
CID 114488545
2-amino-2-(3-chloro-2-fluorophenyl)acetic acid;hydrochloride
CID 175479963
diethyl 2-(3-chloro-2-fluorophenyl)propanedioate
CID 86045257
4-amino-3-(3-chloro-2-fluorophenyl)pentanoic acid
CID 114489141

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid?
The IUPAC name of tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid (CID 66671778) is tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid is CC(C)(C)N(C(=O)O)C(CO)c1cccc(Cl)c1F.
What is the InChIKey of tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid?
The InChIKey is RRJGKWZVRZQUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3/c1-13(2,3)16(12(18)19)10(7-17)8-5-4-6-9(14)11(8)15/h4-6,10,17H,7H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid?
tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid has a molecular weight of 289.73 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid is sourced from PubChem (CID 66671778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).