tert-butyl N-[(E)-N'-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate

C15H27N3O5 — CID 135522645

IUPACtert-butyl N-[(E)-N'-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)/C(=N/OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O5/c1-9-10-18(13(20)23-15(5,6)7)11(17-21-8)16-12(19)22-14(2,3)4/h9H,1,10H2,2-8H3,(H,16,17,19)
InChIKeyFJSOVRBOCTWCRP-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl N-[(E)-N'-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate

tert-butyl N-[(E)-N'-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate (PubChem CID 135522645) has the molecular formula C15H27N3O5 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl N-[(E)-N'-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-N'-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate
PubChem CID135522645
Molecular FormulaC15H27N3O5
Molecular Weight329.40 g/mol
Exact Mass329.20
IUPAC Nametert-butyl N-[(E)-N'-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)/C(=N/OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O5/c1-9-10-18(13(20)23-15(5,6)7)11(17-21-8)16-12(19)22-14(2,3)4/h9H,1,10H2,2-8H3,(H,16,17,19)
InChIKeyFJSOVRBOCTWCRP-UHFFFAOYSA-N
XLogP2.85
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]prop-2-enoate
CID 10728810
tert-butyl N-but-3-enoyl-N-prop-2-enylcarbamate
CID 51050847
tert-butyl N-pent-4-enoyl-N-prop-2-enylcarbamate
CID 46201500
tert-butyl N-[methyl(prop-2-enyl)amino]carbamate
CID 177168353
tert-butyl N-butan-2-yl-N-prop-2-enylcarbamate
CID 10375927
tert-butyl (NE)-N-[diethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 11099097
tert-butyl N-prop-2-enoylcarbamate
CID 14817908
tert-butyl N-[1-(propylideneamino)ethenyl]carbamate
CID 174088644
tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino] carbonate
CID 11380287
tert-butyl N-hex-5-enoylcarbamate
CID 101433045
tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]but-2-enyl]carbamate
CID 19956406
tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate
CID 102278228

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-N'-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[(E)-N'-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate (CID 135522645) is tert-butyl N-[(E)-N'-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(E)-N'-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[(E)-N'-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)/C(=N/OC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-N'-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate?
The InChIKey is FJSOVRBOCTWCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O5/c1-9-10-18(13(20)23-15(5,6)7)11(17-21-8)16-12(19)22-14(2,3)4/h9H,1,10H2,2-8H3,(H,16,17,19).
What are the key properties of tert-butyl N-[(E)-N'-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate?
tert-butyl N-[(E)-N'-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate has a molecular weight of 329.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-N'-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 135522645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).