tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid

C13H19NO3 — CID 67404412

IUPACtert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
SMILESC[C@@H](c1ccc(O)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H19NO3/c1-9(10-5-7-11(15)8-6-10)14(12(16)17)13(2,3)4/h5-9,15H,1-4H3,(H,16,17)/t9-/m0/s1
InChIKeyUXLSDSMJNFGBRX-VIFPVBQESA-N
MW237.30 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid

tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid (PubChem CID 67404412) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
PubChem CID67404412
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
SMILESC[C@@H](c1ccc(O)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H19NO3/c1-9(10-5-7-11(15)8-6-10)14(12(16)17)13(2,3)4/h5-9,15H,1-4H3,(H,16,17)/t9-/m0/s1
InChIKeyUXLSDSMJNFGBRX-VIFPVBQESA-N
XLogP3.23
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid
CID 170429929
[(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid
CID 67313911
tert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid
CID 68687199
tert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid
CID 67314153
(2S)-2-[tert-butyl-[2-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 175119197
tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid
CID 71008717
tert-butyl-[(2R)-1-oxo-1-phenylpropan-2-yl]carbamic acid
CID 118294491
4-[1-(dimethylamino)ethyl]phenol
CID 3029886
(2R)-2-(dimethylamino)-2-(4-hydroxyphenyl)acetic acid
CID 93297353
3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65072257
tert-butyl-[(1S)-1-[4-[(2-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]carbamic acid
CID 67314202
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid (CID 67404412) is tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid is C[C@@H](c1ccc(O)cc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid?
The InChIKey is UXLSDSMJNFGBRX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(10-5-7-11(15)8-6-10)14(12(16)17)13(2,3)4/h5-9,15H,1-4H3,(H,16,17)/t9-/m0/s1.
What are the key properties of tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid?
tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid has a molecular weight of 237.30 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid is sourced from PubChem (CID 67404412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).