tert-butyl 3,4-diaminoazepane-1-carboxylate

C11H23N3O2 — CID 175539972

IUPACtert-butyl 3,4-diaminoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N)C(N)C1
InChIInChI=1S/C11H23N3O2/c1-11(2,3)16-10(15)14-6-4-5-8(12)9(13)7-14/h8-9H,4-7,12-13H2,1-3H3
InChIKeySEIKRPXEKIAOCU-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.67
Rot. Bonds

About tert-butyl 3,4-diaminoazepane-1-carboxylate

tert-butyl 3,4-diaminoazepane-1-carboxylate (PubChem CID 175539972) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 3,4-diaminoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4-diaminoazepane-1-carboxylate
PubChem CID175539972
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Nametert-butyl 3,4-diaminoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N)C(N)C1
InChIInChI=1S/C11H23N3O2/c1-11(2,3)16-10(15)14-6-4-5-8(12)9(13)7-14/h8-9H,4-7,12-13H2,1-3H3
InChIKeySEIKRPXEKIAOCU-UHFFFAOYSA-N
XLogP0.67
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291
tert-butyl 3-[(1S,2R)-2-aminocyclopropyl]piperidine-1-carboxylate
CID 165489343
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
CID 125117061
tert-butyl 9-amino-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 82380727
tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate
CID 86317604
tert-butyl 3-(2-aminoacetyl)piperidine-1-carboxylate
CID 82386816
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;hydrochloride
CID 127264231
tert-butyl 3-amino-4-cyclohexylpiperidine-1-carboxylate
CID 84812486
tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
CID 124523424
zinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate
CID 152945495
tert-butyl (3S,4R)-4-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 121229157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4-diaminoazepane-1-carboxylate?
The IUPAC name of tert-butyl 3,4-diaminoazepane-1-carboxylate (CID 175539972) is tert-butyl 3,4-diaminoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3,4-diaminoazepane-1-carboxylate?
The canonical SMILES for tert-butyl 3,4-diaminoazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N)C(N)C1.
What is the InChIKey of tert-butyl 3,4-diaminoazepane-1-carboxylate?
The InChIKey is SEIKRPXEKIAOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-11(2,3)16-10(15)14-6-4-5-8(12)9(13)7-14/h8-9H,4-7,12-13H2,1-3H3.
What are the key properties of tert-butyl 3,4-diaminoazepane-1-carboxylate?
tert-butyl 3,4-diaminoazepane-1-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 0.67, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4-diaminoazepane-1-carboxylate is sourced from PubChem (CID 175539972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).