tert-butyl (3R)-3-propan-2-yl-1,4-diazocane-1-carboxylate

C14H28N2O2 — CID 131227852

IUPACtert-butyl (3R)-3-propan-2-yl-1,4-diazocane-1-carboxylate
SMILESCC(C)[C@@H]1CN(C(=O)OC(C)(C)C)CCCCN1
InChIInChI=1S/C14H28N2O2/c1-11(2)12-10-16(9-7-6-8-15-12)13(17)18-14(3,4)5/h11-12,15H,6-10H2,1-5H3/t12-/m0/s1
InChIKeyFODBOIIBYQYEHZ-LBPRGKRZSA-N
MW256.39 g/mol
LogP2.63
Rot. Bonds1

About tert-butyl (3R)-3-propan-2-yl-1,4-diazocane-1-carboxylate

tert-butyl (3R)-3-propan-2-yl-1,4-diazocane-1-carboxylate (PubChem CID 131227852) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-propan-2-yl-1,4-diazocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-propan-2-yl-1,4-diazocane-1-carboxylate
PubChem CID131227852
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Nametert-butyl (3R)-3-propan-2-yl-1,4-diazocane-1-carboxylate
SMILESCC(C)[C@@H]1CN(C(=O)OC(C)(C)C)CCCCN1
InChIInChI=1S/C14H28N2O2/c1-11(2)12-10-16(9-7-6-8-15-12)13(17)18-14(3,4)5/h11-12,15H,6-10H2,1-5H3/t12-/m0/s1
InChIKeyFODBOIIBYQYEHZ-LBPRGKRZSA-N
XLogP2.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(1-fluoroethyl)piperazine-1-carboxylate
CID 83853732
trifluoromethyl 3-propan-2-ylpiperazine-1-carboxylate
CID 175653965
tert-butyl 3-(1-piperidin-2-ylpropan-2-ylamino)piperidine-1-carboxylate
CID 107241518
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate
CID 150651701
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 4-methyl-1,5-diazocane-1-carboxylate
CID 82391173
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
2,2-dimethyl-1-(3-propan-2-ylpiperazin-1-yl)propan-1-one
CID 82241664
azane;tert-butyl piperidine-1-carboxylate
CID 134583959

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-propan-2-yl-1,4-diazocane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-propan-2-yl-1,4-diazocane-1-carboxylate (CID 131227852) is tert-butyl (3R)-3-propan-2-yl-1,4-diazocane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-propan-2-yl-1,4-diazocane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-propan-2-yl-1,4-diazocane-1-carboxylate is CC(C)[C@@H]1CN(C(=O)OC(C)(C)C)CCCCN1.
What is the InChIKey of tert-butyl (3R)-3-propan-2-yl-1,4-diazocane-1-carboxylate?
The InChIKey is FODBOIIBYQYEHZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-11(2)12-10-16(9-7-6-8-15-12)13(17)18-14(3,4)5/h11-12,15H,6-10H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (3R)-3-propan-2-yl-1,4-diazocane-1-carboxylate?
tert-butyl (3R)-3-propan-2-yl-1,4-diazocane-1-carboxylate has a molecular weight of 256.39 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-propan-2-yl-1,4-diazocane-1-carboxylate is sourced from PubChem (CID 131227852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).