tert-butyl 3-amino-4-oxoazepane-1-carboxylate

C11H20N2O3 — CID 75355418

IUPACtert-butyl 3-amino-4-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=O)C(N)C1
InChIInChI=1S/C11H20N2O3/c1-11(2,3)16-10(15)13-6-4-5-9(14)8(12)7-13/h8H,4-7,12H2,1-3H3
InChIKeyBFNKBFQHRKFBNU-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.91
Rot. Bonds

About tert-butyl 3-amino-4-oxoazepane-1-carboxylate

tert-butyl 3-amino-4-oxoazepane-1-carboxylate (PubChem CID 75355418) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl 3-amino-4-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-oxoazepane-1-carboxylate
PubChem CID75355418
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nametert-butyl 3-amino-4-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=O)C(N)C1
InChIInChI=1S/C11H20N2O3/c1-11(2,3)16-10(15)13-6-4-5-9(14)8(12)7-13/h8H,4-7,12H2,1-3H3
InChIKeyBFNKBFQHRKFBNU-UHFFFAOYSA-N
XLogP0.91
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate
CID 83488579
tert-butyl 3-methyl-4-oxoazepane-1-carboxylate;hydrochloride
CID 133063383
tert-butyl 3-(2-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451413
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
CID 67334474
tert-butyl 3-(cyclobutylmethyl)-4-oxopiperidine-1-carboxylate
CID 114451411
1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate
CID 161265874
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291
tert-butyl 3,4-diaminoazepane-1-carboxylate
CID 175539972
tert-butyl (4E)-3-amino-4-methoxyiminopiperidine-1-carboxylate
CID 155905421
tert-butyl 3-(3-methylbutyl)-4-oxopiperidine-1-carboxylate
CID 114451438
tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate
CID 114451458

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-oxoazepane-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-4-oxoazepane-1-carboxylate (CID 75355418) is tert-butyl 3-amino-4-oxoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-4-oxoazepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-4-oxoazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(=O)C(N)C1.
What is the InChIKey of tert-butyl 3-amino-4-oxoazepane-1-carboxylate?
The InChIKey is BFNKBFQHRKFBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-11(2,3)16-10(15)13-6-4-5-9(14)8(12)7-13/h8H,4-7,12H2,1-3H3.
What are the key properties of tert-butyl 3-amino-4-oxoazepane-1-carboxylate?
tert-butyl 3-amino-4-oxoazepane-1-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-oxoazepane-1-carboxylate is sourced from PubChem (CID 75355418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).