tert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate

C25H30N2O5 — CID 70002743

IUPACtert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(OCC2COC(C)(C)O2)c(C#Cc2ccccc2)cc1N
InChIInChI=1S/C25H30N2O5/c1-24(2,3)32-23(28)27-21-14-22(29-15-19-16-30-25(4,5)31-19)18(13-20(21)26)12-11-17-9-7-6-8-10-17/h6-10,13-14,19H,15-16,26H2,1-5H3,(H,27,28)
InChIKeyIJSWWROTDZSGMC-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.55
Rot. Bonds4

About tert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate

tert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate (PubChem CID 70002743) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is tert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate
PubChem CID70002743
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Nametert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(OCC2COC(C)(C)O2)c(C#Cc2ccccc2)cc1N
InChIInChI=1S/C25H30N2O5/c1-24(2,3)32-23(28)27-21-14-22(29-15-19-16-30-25(4,5)31-19)18(13-20(21)26)12-11-17-9-7-6-8-10-17/h6-10,13-14,19H,15-16,26H2,1-5H3,(H,27,28)
InChIKeyIJSWWROTDZSGMC-UHFFFAOYSA-N
XLogP4.55
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate
CID 86758211
tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate
CID 70002215
tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate
CID 141034856
(2R)-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67001504
tert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate
CID 69486686
(4S)-2,2-dimethyl-4-[(2-methylphenoxy)methyl]-1,3-dioxolane
CID 71365815
N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide
CID 129387400
(2-methylpropan-2-yl)oxycarbonyl (2R)-2-amino-2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetate
CID 150284839
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine
CID 178075892
tert-butyl N-[2-[[3-(3-iodophenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate
CID 86758210
bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] benzene-1,2-dicarboxylate
CID 165344136

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate (CID 70002743) is tert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(OCC2COC(C)(C)O2)c(C#Cc2ccccc2)cc1N.
What is the InChIKey of tert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate?
The InChIKey is IJSWWROTDZSGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-24(2,3)32-23(28)27-21-14-22(29-15-19-16-30-25(4,5)31-19)18(13-20(21)26)12-11-17-9-7-6-8-10-17/h6-10,13-14,19H,15-16,26H2,1-5H3,(H,27,28).
What are the key properties of tert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate?
tert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate has a molecular weight of 438.52 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate is sourced from PubChem (CID 70002743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).