tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate

C14H29N3O2 — CID 43252008

IUPACtert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
SMILESCC(CN)CN1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H29N3O2/c1-12(10-15)11-16-6-5-7-17(9-8-16)13(18)19-14(2,3)4/h12H,5-11,15H2,1-4H3
InChIKeyJEPXUXOSWGKSSQ-UHFFFAOYSA-N
MW271.40 g/mol
LogP1.52
Rot. Bonds3

About tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate (PubChem CID 43252008) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
PubChem CID43252008
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Nametert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
SMILESCC(CN)CN1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H29N3O2/c1-12(10-15)11-16-6-5-7-17(9-8-16)13(18)19-14(2,3)4/h12H,5-11,15H2,1-4H3
InChIKeyJEPXUXOSWGKSSQ-UHFFFAOYSA-N
XLogP1.52
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43251933
tert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate
CID 114518350
tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate
CID 114518384
tert-butyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 53350324
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 43252018
2-methylpropyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43252434
tert-butyl 4-[(2S)-3-methoxy-2-methyl-3-oxopropyl]piperazine-1-carboxylate
CID 25418682
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
tert-butyl 4-[2-methyl-4-(methylamino)butyl]piperazine-1-carboxylate
CID 166459047
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone
CID 112601684
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide
CID 79159522

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate (CID 43252008) is tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate is CC(CN)CN1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate?
The InChIKey is JEPXUXOSWGKSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-12(10-15)11-16-6-5-7-17(9-8-16)13(18)19-14(2,3)4/h12H,5-11,15H2,1-4H3.
What are the key properties of tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate has a molecular weight of 271.40 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 43252008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).