tert-butyl N-[1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate

C16H33N3O2S — CID 19598428

IUPACtert-butyl N-[1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate
SMILESCSCCC(CN1CCC(CN)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H33N3O2S/c1-16(2,3)21-15(20)18-14(7-10-22-4)12-19-8-5-13(11-17)6-9-19/h13-14H,5-12,17H2,1-4H3,(H,18,20)
InChIKeyUICLVGVVKNHSTC-UHFFFAOYSA-N
MW331.53 g/mol
LogP2.30
Rot. Bonds7

About tert-butyl N-[1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate

tert-butyl N-[1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate (PubChem CID 19598428) has the molecular formula C16H33N3O2S and a molecular weight of 331.53 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate
PubChem CID19598428
Molecular FormulaC16H33N3O2S
Molecular Weight331.53 g/mol
Exact Mass331.23
IUPAC Nametert-butyl N-[1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate
SMILESCSCCC(CN1CCC(CN)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H33N3O2S/c1-16(2,3)21-15(20)18-14(7-10-22-4)12-19-8-5-13(11-17)6-9-19/h13-14H,5-12,17H2,1-4H3,(H,18,20)
InChIKeyUICLVGVVKNHSTC-UHFFFAOYSA-N
XLogP2.30
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.53
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate (CID 19598428) is tert-butyl N-[1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate is CSCCC(CN1CCC(CN)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate?
The InChIKey is UICLVGVVKNHSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2S/c1-16(2,3)21-15(20)18-14(7-10-22-4)12-19-8-5-13(11-17)6-9-19/h13-14H,5-12,17H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate?
tert-butyl N-[1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate has a molecular weight of 331.53 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 19598428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).