tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate

C22H35NO4 — CID 20674576

IUPACtert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate
SMILESCC(Cc1ccc(C(C)(C)C(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO4/c1-15(23-19(25)27-21(5,6)7)14-16-10-12-17(13-11-16)22(8,9)18(24)26-20(2,3)4/h10-13,15H,14H2,1-9H3,(H,23,25)
InChIKeyLBTXRHWFBOMNDY-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.76
Rot. Bonds5

About tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate

tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate (PubChem CID 20674576) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate
PubChem CID20674576
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Nametert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate
SMILESCC(Cc1ccc(C(C)(C)C(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO4/c1-15(23-19(25)27-21(5,6)7)14-16-10-12-17(13-11-16)22(8,9)18(24)26-20(2,3)4/h10-13,15H,14H2,1-9H3,(H,23,25)
InChIKeyLBTXRHWFBOMNDY-UHFFFAOYSA-N
XLogP4.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate with MolForge

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Related Compounds

tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
2-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetic acid
CID 129405884
tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate
CID 20674580
tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-yl]carbamate
CID 175230799
tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate
CID 84712221
tert-butyl N-[1-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]propan-2-yl]carbamate
CID 21338895
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
tert-butyl N-[4-[4-(2-methylpropyl)phenyl]-4-oxobutan-2-yl]carbamate
CID 104855091
tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 140541784
tert-butyl N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamate
CID 10516674
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90333017

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate (CID 20674576) is tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate is CC(Cc1ccc(C(C)(C)C(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate?
The InChIKey is LBTXRHWFBOMNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4/c1-15(23-19(25)27-21(5,6)7)14-16-10-12-17(13-11-16)22(8,9)18(24)26-20(2,3)4/h10-13,15H,14H2,1-9H3,(H,23,25).
What are the key properties of tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate?
tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate has a molecular weight of 377.53 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate is sourced from PubChem (CID 20674576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).