tert-butyl N-[1-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]piperidin-4-yl]carbamate

C17H32N4O4S — CID 118946425

IUPACtert-butyl N-[1-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(N)C3)CC1
InChIInChI=1S/C17H32N4O4S/c1-17(2,3)25-16(22)19-13-6-8-20(9-7-13)26(23,24)21-14-4-5-15(21)11-12(18)10-14/h12-15H,4-11,18H2,1-3H3,(H,19,22)/t12?,14-,15+
InChIKeyRZRDFEFMUNCVTJ-LQDVMPOASA-N
MW388.53 g/mol
LogP1.17
Rot. Bonds3

About tert-butyl N-[1-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]piperidin-4-yl]carbamate (PubChem CID 118946425) has the molecular formula C17H32N4O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is tert-butyl N-[1-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]piperidin-4-yl]carbamate
PubChem CID118946425
Molecular FormulaC17H32N4O4S
Molecular Weight388.53 g/mol
Exact Mass388.21
IUPAC Nametert-butyl N-[1-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(N)C3)CC1
InChIInChI=1S/C17H32N4O4S/c1-17(2,3)25-16(22)19-13-6-8-20(9-7-13)26(23,24)21-14-4-5-15(21)11-12(18)10-14/h12-15H,4-11,18H2,1-3H3,(H,19,22)/t12?,14-,15+
InChIKeyRZRDFEFMUNCVTJ-LQDVMPOASA-N
XLogP1.17
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 51.17
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-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]piperidin-4-yl]carbamate (CID 118946425) is tert-butyl N-[1-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(N)C3)CC1.
What is the InChIKey of tert-butyl N-[1-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]piperidin-4-yl]carbamate?
The InChIKey is RZRDFEFMUNCVTJ-LQDVMPOASA-N. The full InChI is InChI=1S/C17H32N4O4S/c1-17(2,3)25-16(22)19-13-6-8-20(9-7-13)26(23,24)21-14-4-5-15(21)11-12(18)10-14/h12-15H,4-11,18H2,1-3H3,(H,19,22)/t12?,14-,15+.
What are the key properties of tert-butyl N-[1-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]piperidin-4-yl]carbamate has a molecular weight of 388.53 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 118946425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).