tert-butyl 3-[3,5,7-tris(aminomethyl)-1-adamantyl]propanoate

C20H37N3O2 — CID 58390551

IUPACtert-butyl 3-[3,5,7-tris(aminomethyl)-1-adamantyl]propanoate
SMILESCC(C)(C)OC(=O)CCC12CC3(CN)CC(CN)(CC(CN)(C3)C1)C2
InChIInChI=1S/C20H37N3O2/c1-16(2,3)25-15(24)4-5-17-6-18(12-21)9-19(7-17,13-22)11-20(8-17,10-18)14-23/h4-14,21-23H2,1-3H3
InChIKeyGIOAFFQKAIHBGP-UHFFFAOYSA-N
MW351.54 g/mol
LogP2.31
Rot. Bonds6

About tert-butyl 3-[3,5,7-tris(aminomethyl)-1-adamantyl]propanoate

tert-butyl 3-[3,5,7-tris(aminomethyl)-1-adamantyl]propanoate (PubChem CID 58390551) has the molecular formula C20H37N3O2 and a molecular weight of 351.54 g/mol. Its IUPAC name is tert-butyl 3-[3,5,7-tris(aminomethyl)-1-adamantyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3,5,7-tris(aminomethyl)-1-adamantyl]propanoate
PubChem CID58390551
Molecular FormulaC20H37N3O2
Molecular Weight351.54 g/mol
Exact Mass351.29
IUPAC Nametert-butyl 3-[3,5,7-tris(aminomethyl)-1-adamantyl]propanoate
SMILESCC(C)(C)OC(=O)CCC12CC3(CN)CC(CN)(CC(CN)(C3)C1)C2
InChIInChI=1S/C20H37N3O2/c1-16(2,3)25-15(24)4-5-17-6-18(12-21)9-19(7-17,13-22)11-20(8-17,10-18)14-23/h4-14,21-23H2,1-3H3
InChIKeyGIOAFFQKAIHBGP-UHFFFAOYSA-N
XLogP2.31
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 166027705
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CID 3016405
tert-butyl N-[[5-(aminomethyl)-1-bicyclo[3.1.1]heptanyl]methyl]carbamate
CID 125461960
tert-butyl 2-aminoacetate;ethane
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tert-butyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161398
tert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate
CID 157413904
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078415
tert-butyl 4,5-diaminopentanoate
CID 54288904
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078361

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3,5,7-tris(aminomethyl)-1-adamantyl]propanoate?
The IUPAC name of tert-butyl 3-[3,5,7-tris(aminomethyl)-1-adamantyl]propanoate (CID 58390551) is tert-butyl 3-[3,5,7-tris(aminomethyl)-1-adamantyl]propanoate.
What is the SMILES notation for tert-butyl 3-[3,5,7-tris(aminomethyl)-1-adamantyl]propanoate?
The canonical SMILES for tert-butyl 3-[3,5,7-tris(aminomethyl)-1-adamantyl]propanoate is CC(C)(C)OC(=O)CCC12CC3(CN)CC(CN)(CC(CN)(C3)C1)C2.
What is the InChIKey of tert-butyl 3-[3,5,7-tris(aminomethyl)-1-adamantyl]propanoate?
The InChIKey is GIOAFFQKAIHBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O2/c1-16(2,3)25-15(24)4-5-17-6-18(12-21)9-19(7-17,13-22)11-20(8-17,10-18)14-23/h4-14,21-23H2,1-3H3.
What are the key properties of tert-butyl 3-[3,5,7-tris(aminomethyl)-1-adamantyl]propanoate?
tert-butyl 3-[3,5,7-tris(aminomethyl)-1-adamantyl]propanoate has a molecular weight of 351.54 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3,5,7-tris(aminomethyl)-1-adamantyl]propanoate is sourced from PubChem (CID 58390551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).