tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate

C17H30N2O3 — CID 124830361

IUPACtert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](N[C@H]2C[C@H]3CC[C@H]2O3)CC1
InChIInChI=1S/C17H30N2O3/c1-17(2,3)22-16(20)19-9-4-5-12(8-10-19)18-14-11-13-6-7-15(14)21-13/h12-15,18H,4-11H2,1-3H3/t12-,13-,14+,15-/m1/s1
InChIKeyRGSZPHPEKDDDHV-APIJFGDWSA-N
MW310.44 g/mol
LogP2.69
Rot. Bonds2

About tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate

tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate (PubChem CID 124830361) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate
PubChem CID124830361
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Nametert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](N[C@H]2C[C@H]3CC[C@H]2O3)CC1
InChIInChI=1S/C17H30N2O3/c1-17(2,3)22-16(20)19-9-4-5-12(8-10-19)18-14-11-13-6-7-15(14)21-13/h12-15,18H,4-11H2,1-3H3/t12-,13-,14+,15-/m1/s1
InChIKeyRGSZPHPEKDDDHV-APIJFGDWSA-N
XLogP2.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-4-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]azepane-1-carboxylate
CID 124865060
tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]azepane-1-carboxylate
CID 100597420
tert-butyl (4S)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]azepane-1-carboxylate
CID 124865061
tert-butyl 4-[(3-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103981515
tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate
CID 103982358
tert-butyl 4-[(4-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103980484
tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
CID 103982002
tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate
CID 103982271
tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate
CID 99718887
tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate
CID 103981745
tert-butyl 3-[(2-methylcyclopropyl)amino]piperidine-1-carboxylate
CID 62397126
tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
CID 107241652

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate (CID 124830361) is tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](N[C@H]2C[C@H]3CC[C@H]2O3)CC1.
What is the InChIKey of tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate?
The InChIKey is RGSZPHPEKDDDHV-APIJFGDWSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-17(2,3)22-16(20)19-9-4-5-12(8-10-19)18-14-11-13-6-7-15(14)21-13/h12-15,18H,4-11H2,1-3H3/t12-,13-,14+,15-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate?
tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate is sourced from PubChem (CID 124830361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).