tert-butyl (3S)-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazine-1-carboxylate

C16H29N3O3 — CID 66583351

IUPACtert-butyl (3S)-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](CN2C3CCC2COC3)C1
InChIInChI=1S/C16H29N3O3/c1-16(2,3)22-15(20)18-7-6-17-12(8-18)9-19-13-4-5-14(19)11-21-10-13/h12-14,17H,4-11H2,1-3H3/t12-,13?,14?/m1/s1
InChIKeyRDNOXKQQTXRYMH-IYXRBSQSSA-N
MW311.43 g/mol
LogP1.06
Rot. Bonds2

About tert-butyl (3S)-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazine-1-carboxylate

tert-butyl (3S)-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazine-1-carboxylate (PubChem CID 66583351) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazine-1-carboxylate
PubChem CID66583351
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Nametert-butyl (3S)-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](CN2C3CCC2COC3)C1
InChIInChI=1S/C16H29N3O3/c1-16(2,3)22-15(20)18-7-6-17-12(8-18)9-19-13-4-5-14(19)11-21-10-13/h12-14,17H,4-11H2,1-3H3/t12-,13?,14?/m1/s1
InChIKeyRDNOXKQQTXRYMH-IYXRBSQSSA-N
XLogP1.06
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazine-1-carboxylate (CID 66583351) is tert-butyl (3S)-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN[C@@H](CN2C3CCC2COC3)C1.
What is the InChIKey of tert-butyl (3S)-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazine-1-carboxylate?
The InChIKey is RDNOXKQQTXRYMH-IYXRBSQSSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-16(2,3)22-15(20)18-7-6-17-12(8-18)9-19-13-4-5-14(19)11-21-10-13/h12-14,17H,4-11H2,1-3H3/t12-,13?,14?/m1/s1.
What are the key properties of tert-butyl (3S)-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazine-1-carboxylate?
tert-butyl (3S)-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazine-1-carboxylate has a molecular weight of 311.43 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 66583351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).