tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate

C16H30N2O4 — CID 171397391

IUPACtert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H30N2O4/c1-15(2,3)21-13(19)17-12-9-7-8-10-18(11-12)14(20)22-16(4,5)6/h12H,7-11H2,1-6H3,(H,17,19)/t12-/m1/s1
InChIKeyFVAUDRUFZCNOLL-GFCCVEGCSA-N
MW314.43 g/mol
LogP3.30
Rot. Bonds1

About tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate

tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate (PubChem CID 171397391) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
PubChem CID171397391
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Nametert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H30N2O4/c1-15(2,3)21-13(19)17-12-9-7-8-10-18(11-12)14(20)22-16(4,5)6/h12H,7-11H2,1-6H3,(H,17,19)/t12-/m1/s1
InChIKeyFVAUDRUFZCNOLL-GFCCVEGCSA-N
XLogP3.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]carbamate
CID 66925793
tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480
tert-butyl N-(1-hydroxyazepan-3-yl)carbamate
CID 70285505
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162
tert-butyl (3R)-3-(oxane-4-carbonylamino)piperidine-1-carboxylate
CID 53256460
tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103729707
tert-butyl 3-[(3-methylcyclobutyl)amino]azepane-1-carboxylate
CID 104859796
tert-butyl (3R)-3-[(2-methoxyacetyl)amino]piperidine-1-carboxylate
CID 53256453
tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate
CID 66566123
tert-butyl N-[(3S)-1-(prop-2-ynylcarbamoyl)piperidin-3-yl]carbamate
CID 94193162
tert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate
CID 107249434
tert-butyl N-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]carbamate
CID 75994018

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate (CID 171397391) is tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate?
The InChIKey is FVAUDRUFZCNOLL-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-15(2,3)21-13(19)17-12-9-7-8-10-18(11-12)14(20)22-16(4,5)6/h12H,7-11H2,1-6H3,(H,17,19)/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate?
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate is sourced from PubChem (CID 171397391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).