tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

C17H26N2O4 — CID 123753749

IUPACtert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)cc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H26N2O4/c1-11-8-12(18-14(20)22-16(2,3)4)10-13(9-11)19-15(21)23-17(5,6)7/h8-10H,1-7H3,(H,18,20)(H,19,21)
InChIKeyRQNURNBSVKFTEO-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.69
Rot. Bonds2

About tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (PubChem CID 123753749) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
PubChem CID123753749
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)cc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H26N2O4/c1-11-8-12(18-14(20)22-16(2,3)4)10-13(9-11)19-15(21)23-17(5,6)7/h8-10H,1-7H3,(H,18,20)(H,19,21)
InChIKeyRQNURNBSVKFTEO-UHFFFAOYSA-N
XLogP4.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-(3-hydroxy-5-methylphenyl)carbamate
CID 22033548
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
tert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate
CID 130720350
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-(3,5-dinitrosophenyl)carbamate
CID 129228787
tert-butyl N-(5-methylfuran-3-yl)carbamate
CID 130056498
4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid
CID 147264482
tert-butyl N-[6-(3,5-dimethylanilino)-3-pyridinyl]carbamate
CID 113017105
tert-butyl N-(4-amino-3,5-diiodophenyl)carbamate
CID 15273422

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (CID 123753749) is tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)cc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The InChIKey is RQNURNBSVKFTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-11-8-12(18-14(20)22-16(2,3)4)10-13(9-11)19-15(21)23-17(5,6)7/h8-10H,1-7H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate has a molecular weight of 322.41 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 123753749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).