tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate

C14H19NO3 — CID 174465527

IUPACtert-butyl (2S)-2-(4-carbamoylphenyl)propanoate
SMILESC[C@H](C(=O)OC(C)(C)C)c1ccc(C(N)=O)cc1
InChIInChI=1S/C14H19NO3/c1-9(13(17)18-14(2,3)4)10-5-7-11(8-6-10)12(15)16/h5-9H,1-4H3,(H2,15,16)/t9-/m0/s1
InChIKeyIZFATCVAEKICAP-VIFPVBQESA-N
MW249.31 g/mol
LogP2.23
Rot. Bonds3

About tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate

tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate (PubChem CID 174465527) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-carbamoylphenyl)propanoate
PubChem CID174465527
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nametert-butyl (2S)-2-(4-carbamoylphenyl)propanoate
SMILESC[C@H](C(=O)OC(C)(C)C)c1ccc(C(N)=O)cc1
InChIInChI=1S/C14H19NO3/c1-9(13(17)18-14(2,3)4)10-5-7-11(8-6-10)12(15)16/h5-9H,1-4H3,(H2,15,16)/t9-/m0/s1
InChIKeyIZFATCVAEKICAP-VIFPVBQESA-N
XLogP2.23
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-(4-aminophenyl)propanoate
CID 177349025
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
(2R,3S)-2-amino-3-(4-carbamoylphenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 67583120
4-(3-methylpentan-2-yl)benzamide
CID 126657369
4-(1-hydroxyethyl)benzamide
CID 22716490
4-(1-oxo-1-phenylpropan-2-yl)benzamide
CID 102174990
tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 107289984
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949
(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102072735
tert-butyl 4-(1-bromoethyl)benzoate
CID 67484052
4-(4-propan-2-ylphenoxy)benzamide
CID 142414866
tert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate
CID 15718586

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate (CID 174465527) is tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate is C[C@H](C(=O)OC(C)(C)C)c1ccc(C(N)=O)cc1.
What is the InChIKey of tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate?
The InChIKey is IZFATCVAEKICAP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(13(17)18-14(2,3)4)10-5-7-11(8-6-10)12(15)16/h5-9H,1-4H3,(H2,15,16)/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate?
tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate has a molecular weight of 249.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate is sourced from PubChem (CID 174465527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).