4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid

C14H19NO4 — CID 51358474

IUPAC4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-9(15-13(18)19-14(2,3)4)10-5-7-11(8-6-10)12(16)17/h5-9H,1-4H3,(H,15,18)(H,16,17)/t9-/m0/s1
InChIKeyOKRPFRUXMOYTDV-VIFPVBQESA-N
MW265.31 g/mol
LogP2.97
Rot. Bonds3

About 4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid

4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid (PubChem CID 51358474) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
PubChem CID51358474
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-9(15-13(18)19-14(2,3)4)10-5-7-11(8-6-10)12(16)17/h5-9H,1-4H3,(H,15,18)(H,16,17)/t9-/m0/s1
InChIKeyOKRPFRUXMOYTDV-VIFPVBQESA-N
XLogP2.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid (CID 51358474) is 4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid is C[C@H](NC(=O)OC(C)(C)C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The InChIKey is OKRPFRUXMOYTDV-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(15-13(18)19-14(2,3)4)10-5-7-11(8-6-10)12(16)17/h5-9H,1-4H3,(H,15,18)(H,16,17)/t9-/m0/s1.
What are the key properties of 4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid is sourced from PubChem (CID 51358474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).