tert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate

C17H34N2O4 — CID 107263980

IUPACtert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate
SMILESCCCCOCC(O)CN1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H34N2O4/c1-5-6-12-22-14-15(20)13-18-8-7-9-19(11-10-18)16(21)23-17(2,3)4/h15,20H,5-14H2,1-4H3
InChIKeyMVYCMYXLGXAMMA-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.11
Rot. Bonds7

About tert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate (PubChem CID 107263980) has the molecular formula C17H34N2O4 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate
PubChem CID107263980
Molecular FormulaC17H34N2O4
Molecular Weight330.47 g/mol
Exact Mass330.25
IUPAC Nametert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate
SMILESCCCCOCC(O)CN1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H34N2O4/c1-5-6-12-22-14-15(20)13-18-8-7-9-19(11-10-18)16(21)23-17(2,3)4/h15,20H,5-14H2,1-4H3
InChIKeyMVYCMYXLGXAMMA-UHFFFAOYSA-N
XLogP2.11
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249
tert-butyl 4-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]piperazine-1-carboxylate
CID 106992256
tert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate
CID 66954028
tert-butyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate
CID 102417588
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
1-octoxy-3-piperidin-1-ylpropan-2-ol
CID 566865
tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate
CID 114518384
tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 43252008
tert-butyl 4-(3-amino-2-ethoxypropyl)-1,4-diazepane-1-carboxylate
CID 114518350
tert-butyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]piperazine-1-carboxylate
CID 95635851
tert-butyl 4-(4-amino-2-hydroxybutyl)piperazine-1-carboxylate
CID 82276947
1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol
CID 107271874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate (CID 107263980) is tert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate is CCCCOCC(O)CN1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate?
The InChIKey is MVYCMYXLGXAMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O4/c1-5-6-12-22-14-15(20)13-18-8-7-9-19(11-10-18)16(21)23-17(2,3)4/h15,20H,5-14H2,1-4H3.
What are the key properties of tert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 107263980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).