tert-butyl (2R)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C18H27NO4 — CID 42628236

IUPACtert-butyl (2R)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCc1cccc([C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H27NO4/c1-12-9-8-10-13(11-12)14(15(20)22-17(2,3)4)19-16(21)23-18(5,6)7/h8-11,14H,1-7H3,(H,19,21)/t14-/m1/s1
InChIKeyGSOYUHJONCEKLZ-CQSZACIVSA-N
MW321.42 g/mol
LogP3.90
Rot. Bonds3

About tert-butyl (2R)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

tert-butyl (2R)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 42628236) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl (2R)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID42628236
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl (2R)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCc1cccc([C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H27NO4/c1-12-9-8-10-13(11-12)14(15(20)22-17(2,3)4)19-16(21)23-18(5,6)7/h8-11,14H,1-7H3,(H,19,21)/t14-/m1/s1
InChIKeyGSOYUHJONCEKLZ-CQSZACIVSA-N
XLogP3.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of tert-butyl (2R)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 42628236) is tert-butyl (2R)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for tert-butyl (2R)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for tert-butyl (2R)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is Cc1cccc([C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2R)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is GSOYUHJONCEKLZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27NO4/c1-12-9-8-10-13(11-12)14(15(20)22-17(2,3)4)19-16(21)23-18(5,6)7/h8-11,14H,1-7H3,(H,19,21)/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
tert-butyl (2R)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 321.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 42628236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).