tert-butyl 4-ethenylsulfonyl-3-(phenylmethoxymethyl)-6-prop-2-enyl-1,4-diazepane-1-carboxylate

C23H34N2O5S — CID 118366715

IUPACtert-butyl 4-ethenylsulfonyl-3-(phenylmethoxymethyl)-6-prop-2-enyl-1,4-diazepane-1-carboxylate
SMILESC=CCC1CN(C(=O)OC(C)(C)C)CC(COCc2ccccc2)N(S(=O)(=O)C=C)C1
InChIInChI=1S/C23H34N2O5S/c1-6-11-20-14-24(22(26)30-23(3,4)5)16-21(25(15-20)31(27,28)7-2)18-29-17-19-12-9-8-10-13-19/h6-10,12-13,20-21H,1-2,11,14-18H2,3-5H3
InChIKeyUWQWKTCJEYWONQ-UHFFFAOYSA-N
MW450.60 g/mol
LogP3.79
Rot. Bonds8

About tert-butyl 4-ethenylsulfonyl-3-(phenylmethoxymethyl)-6-prop-2-enyl-1,4-diazepane-1-carboxylate

tert-butyl 4-ethenylsulfonyl-3-(phenylmethoxymethyl)-6-prop-2-enyl-1,4-diazepane-1-carboxylate (PubChem CID 118366715) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is tert-butyl 4-ethenylsulfonyl-3-(phenylmethoxymethyl)-6-prop-2-enyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethenylsulfonyl-3-(phenylmethoxymethyl)-6-prop-2-enyl-1,4-diazepane-1-carboxylate
PubChem CID118366715
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC Nametert-butyl 4-ethenylsulfonyl-3-(phenylmethoxymethyl)-6-prop-2-enyl-1,4-diazepane-1-carboxylate
SMILESC=CCC1CN(C(=O)OC(C)(C)C)CC(COCc2ccccc2)N(S(=O)(=O)C=C)C1
InChIInChI=1S/C23H34N2O5S/c1-6-11-20-14-24(22(26)30-23(3,4)5)16-21(25(15-20)31(27,28)7-2)18-29-17-19-12-9-8-10-13-19/h6-10,12-13,20-21H,1-2,11,14-18H2,3-5H3
InChIKeyUWQWKTCJEYWONQ-UHFFFAOYSA-N
XLogP3.79
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 118366748
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CID 156538201
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 124656833
tert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate
CID 118366754
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl 3-[(2R)-2-amino-2-phenylmethoxyethyl]azetidine-1-carboxylate
CID 166729062
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
tert-butyl 3-[3-oxo-3-(phenylmethoxyamino)propyl]azetidine-1-carboxylate
CID 163275168
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
tert-butyl 4-[[2-(phenylmethoxymethyl)cyclopropyl]methyl]piperidine-1-carboxylate
CID 58128548
tert-butyl 3-(4-phenylmethoxybut-1-enyl)azetidine-1-carboxylate
CID 175468053
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethenylsulfonyl-3-(phenylmethoxymethyl)-6-prop-2-enyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-ethenylsulfonyl-3-(phenylmethoxymethyl)-6-prop-2-enyl-1,4-diazepane-1-carboxylate (CID 118366715) is tert-butyl 4-ethenylsulfonyl-3-(phenylmethoxymethyl)-6-prop-2-enyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethenylsulfonyl-3-(phenylmethoxymethyl)-6-prop-2-enyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethenylsulfonyl-3-(phenylmethoxymethyl)-6-prop-2-enyl-1,4-diazepane-1-carboxylate is C=CCC1CN(C(=O)OC(C)(C)C)CC(COCc2ccccc2)N(S(=O)(=O)C=C)C1.
What is the InChIKey of tert-butyl 4-ethenylsulfonyl-3-(phenylmethoxymethyl)-6-prop-2-enyl-1,4-diazepane-1-carboxylate?
The InChIKey is UWQWKTCJEYWONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-6-11-20-14-24(22(26)30-23(3,4)5)16-21(25(15-20)31(27,28)7-2)18-29-17-19-12-9-8-10-13-19/h6-10,12-13,20-21H,1-2,11,14-18H2,3-5H3.
What are the key properties of tert-butyl 4-ethenylsulfonyl-3-(phenylmethoxymethyl)-6-prop-2-enyl-1,4-diazepane-1-carboxylate?
tert-butyl 4-ethenylsulfonyl-3-(phenylmethoxymethyl)-6-prop-2-enyl-1,4-diazepane-1-carboxylate has a molecular weight of 450.60 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethenylsulfonyl-3-(phenylmethoxymethyl)-6-prop-2-enyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 118366715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).