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

C18H30N2O4 — CID 100597420

IUPACtert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)[C@H]2C[C@H]3CC[C@H]2O3)CC1
InChIInChI=1S/C18H30N2O4/c1-18(2,3)24-17(22)20-9-4-5-12(8-10-20)19-16(21)14-11-13-6-7-15(14)23-13/h12-15H,4-11H2,1-3H3,(H,19,21)/t12-,13-,14+,15-/m1/s1
InChIKeyROBITUCLBKLYMQ-APIJFGDWSA-N
MW338.45 g/mol
LogP2.46
Rot. Bonds2

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

tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]azepane-1-carboxylate (PubChem CID 100597420) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]azepane-1-carboxylate
PubChem CID100597420
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Nametert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)[C@H]2C[C@H]3CC[C@H]2O3)CC1
InChIInChI=1S/C18H30N2O4/c1-18(2,3)24-17(22)20-9-4-5-12(8-10-20)19-16(21)14-11-13-6-7-15(14)23-13/h12-15H,4-11H2,1-3H3,(H,19,21)/t12-,13-,14+,15-/m1/s1
InChIKeyROBITUCLBKLYMQ-APIJFGDWSA-N
XLogP2.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]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 (4S)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]azepane-1-carboxylate
CID 124865061
tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]azepane-1-carboxylate
CID 124830361
tert-butyl 4-(azetidine-1-carbonylamino)piperidine-1-carboxylate
CID 71940585
tert-butyl 4-(pyrrolidine-1-carbonylamino)piperidine-1-carboxylate
CID 53255659
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 4-[[(4S)-4-methylazepane-1-carbonyl]amino]piperidine-1-carboxylate
CID 95041598
tert-butyl 4-[(3-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103981515
tert-butyl 4-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103980938
tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate
CID 99718887

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]azepane-1-carboxylate (CID 100597420) is tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)[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]heptane-2-carbonyl]amino]azepane-1-carboxylate?
The InChIKey is ROBITUCLBKLYMQ-APIJFGDWSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-18(2,3)24-17(22)20-9-4-5-12(8-10-20)19-16(21)14-11-13-6-7-15(14)23-13/h12-15H,4-11H2,1-3H3,(H,19,21)/t12-,13-,14+,15-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]azepane-1-carboxylate?
tert-butyl (4R)-4-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]azepane-1-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 2.46, 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]heptane-2-carbonyl]amino]azepane-1-carboxylate is sourced from PubChem (CID 100597420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).