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

C14H25N3O4 — CID 11098582

IUPACtert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)/C(N)=N/C(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O4/c1-8-9-17(12(19)21-14(5,6)7)10(15)16-11(18)20-13(2,3)4/h8H,1,9H2,2-7H3,(H2,15,16,18)
InChIKeyZCABTQOLLDECHV-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.66
Rot. Bonds2

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

tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate (PubChem CID 11098582) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate
PubChem CID11098582
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Nametert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)/C(N)=N/C(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O4/c1-8-9-17(12(19)21-14(5,6)7)10(15)16-11(18)20-13(2,3)4/h8H,1,9H2,2-7H3,(H2,15,16,18)
InChIKeyZCABTQOLLDECHV-UHFFFAOYSA-N
XLogP2.66
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 11824372
tert-butyl N-[(Z)-N'-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate
CID 135490875
tert-butyl N-[(E)-N'-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate
CID 135522645
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate
CID 177428553
Ethyl bis-Boc-Guanidine
CID 53718345
tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate
CID 57088902
tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate
CID 87785686
tert-butyl N-(2-methylidenebut-3-enyl)-N-[N'-(methyliminomethyl)carbamimidoyl]carbamate
CID 123331962
tert-butyl (NZ)-N-[2,5-dihydropyrrol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 139822784
tert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane
CID 142077527
tert-butyl N-methyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-prop-2-enylcarbamimidoyl]carbamate
CID 167190380
tert-butyl N-carbamimidoyl-N-prop-2-enylcarbamate
CID 174912032

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate (CID 11098582) is tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)/C(N)=N/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate?
The InChIKey is ZCABTQOLLDECHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-8-9-17(12(19)21-14(5,6)7)10(15)16-11(18)20-13(2,3)4/h8H,1,9H2,2-7H3,(H2,15,16,18).
What are the key properties of tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate?
tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate has a molecular weight of 299.37 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 11098582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).