tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]cyclobut-2-en-1-yl]methyl]-N-prop-2-enylcarbamate

C22H36N2O4 — CID 122223548

IUPACtert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]cyclobut-2-en-1-yl]methyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C[C@H]1C=C[C@H]1CN(CC=C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H36N2O4/c1-9-13-23(19(25)27-21(3,4)5)15-17-11-12-18(17)16-24(14-10-2)20(26)28-22(6,7)8/h9-12,17-18H,1-2,13-16H2,3-8H3/t17-,18+
InChIKeyRZPHOZRHFHTKSF-HDICACEKSA-N
MW392.54 g/mol
LogP4.63
Rot. Bonds8

About tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]cyclobut-2-en-1-yl]methyl]-N-prop-2-enylcarbamate

tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]cyclobut-2-en-1-yl]methyl]-N-prop-2-enylcarbamate (PubChem CID 122223548) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]cyclobut-2-en-1-yl]methyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]cyclobut-2-en-1-yl]methyl]-N-prop-2-enylcarbamate
PubChem CID122223548
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Nametert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]cyclobut-2-en-1-yl]methyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C[C@H]1C=C[C@H]1CN(CC=C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H36N2O4/c1-9-13-23(19(25)27-21(3,4)5)15-17-11-12-18(17)16-24(14-10-2)20(26)28-22(6,7)8/h9-12,17-18H,1-2,13-16H2,3-8H3/t17-,18+
InChIKeyRZPHOZRHFHTKSF-HDICACEKSA-N
XLogP4.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]cyclobut-2-en-1-yl]methyl]-N-prop-2-enylcarbamate with MolForge

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Related Compounds

tert-butyl (3R)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134841636
ditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate
CID 139181477
Tert-butyl cis-3-azabicyclo[3.2.0]hept-6-ene-3-carboxylate
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Tert-butyl 5-tributylstannyl-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 59915380
tert-butyl 3-[(E)-but-2-enyl]azetidine-1-carboxylate
CID 89834549
Tert-butyl 4-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 117659420
tert-butyl N-[4-[2-ethylidenepent-3-enyl(methyl)amino]-2,3-dimethylbutyl]-N-methylcarbamate
CID 123592687
tert-butyl N-[4-[2-ethenylhexa-2,4-dienyl(methyl)amino]-2,3-dimethylbutyl]-N-methylcarbamate
CID 123701015
2-Methylbutan-2-yl 4-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 123996744
tert-butyl N-[(E)-hex-4-enyl]-N-prop-2-enylcarbamate
CID 138493731
tert-butyl N-methyl-N-[(Z)-3-methylhept-4-enyl]carbamate
CID 143879614
tert-butyl (3R)-3-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 155155405

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]cyclobut-2-en-1-yl]methyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]cyclobut-2-en-1-yl]methyl]-N-prop-2-enylcarbamate (CID 122223548) is tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]cyclobut-2-en-1-yl]methyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]cyclobut-2-en-1-yl]methyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]cyclobut-2-en-1-yl]methyl]-N-prop-2-enylcarbamate is C=CCN(C[C@H]1C=C[C@H]1CN(CC=C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]cyclobut-2-en-1-yl]methyl]-N-prop-2-enylcarbamate?
The InChIKey is RZPHOZRHFHTKSF-HDICACEKSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-9-13-23(19(25)27-21(3,4)5)15-17-11-12-18(17)16-24(14-10-2)20(26)28-22(6,7)8/h9-12,17-18H,1-2,13-16H2,3-8H3/t17-,18+.
What are the key properties of tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]cyclobut-2-en-1-yl]methyl]-N-prop-2-enylcarbamate?
tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]cyclobut-2-en-1-yl]methyl]-N-prop-2-enylcarbamate has a molecular weight of 392.54 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]cyclobut-2-en-1-yl]methyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 122223548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).