tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate

C19H26N2O5 — CID 171508754

IUPACtert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1C=O
InChIInChI=1S/C19H26N2O5/c1-19(2,3)26-18(24)21-9-5-8-20(10-11-21)15-6-7-16(17(23)25-4)14(12-15)13-22/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyGJPVQJCSALKGNH-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.73
Rot. Bonds3

About tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate (PubChem CID 171508754) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
PubChem CID171508754
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Nametert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1C=O
InChIInChI=1S/C19H26N2O5/c1-19(2,3)26-18(24)21-9-5-8-20(10-11-21)15-6-7-16(17(23)25-4)14(12-15)13-22/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyGJPVQJCSALKGNH-UHFFFAOYSA-N
XLogP2.73
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate
CID 171069862
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid
CID 143958593
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-(3-formyl-1H-indol-5-yl)piperazine-1-carboxylate
CID 83972107
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate (CID 171508754) is tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate is COC(=O)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1C=O.
What is the InChIKey of tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate?
The InChIKey is GJPVQJCSALKGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-19(2,3)26-18(24)21-9-5-8-20(10-11-21)15-6-7-16(17(23)25-4)14(12-15)13-22/h6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 171508754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).