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

C15H31N3O3 — CID 114518350

IUPACtert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(CN)CN1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H31N3O3/c1-5-20-13(11-16)12-17-7-6-8-18(10-9-17)14(19)21-15(2,3)4/h13H,5-12,16H2,1-4H3
InChIKeyKRPQUWYEAYFZPV-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.29
Rot. Bonds5

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

tert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate (PubChem CID 114518350) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate
PubChem CID114518350
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Nametert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(CN)CN1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H31N3O3/c1-5-20-13(11-16)12-17-7-6-8-18(10-9-17)14(19)21-15(2,3)4/h13H,5-12,16H2,1-4H3
InChIKeyKRPQUWYEAYFZPV-UHFFFAOYSA-N
XLogP1.29
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 43252008
tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate
CID 114518384
tert-butyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43251933
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate
CID 123353310
tert-butyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 53350324
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249
tert-butyl 4-(4-amino-2-hydroxybutyl)piperazine-1-carboxylate
CID 82276947
2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 104933588
tert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate
CID 107263980
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate (CID 114518350) is tert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate is CCOC(CN)CN1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate?
The InChIKey is KRPQUWYEAYFZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-5-20-13(11-16)12-17-7-6-8-18(10-9-17)14(19)21-15(2,3)4/h13H,5-12,16H2,1-4H3.
What are the key properties of tert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 114518350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).