tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate

C15H25N3O4 — CID 137263240

IUPACtert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate
SMILESC#CCN(C)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O4/c1-9-10-18(8)11(16-12(19)21-14(2,3)4)17-13(20)22-15(5,6)7/h1H,10H2,2-8H3,(H,16,17,19,20)
InChIKeyUDTAHPMIPPZFBJ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.37
Rot. Bonds1

About tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate

tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate (PubChem CID 137263240) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate
PubChem CID137263240
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Nametert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate
SMILESC#CCN(C)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O4/c1-9-10-18(8)11(16-12(19)21-14(2,3)4)17-13(20)22-15(5,6)7/h1H,10H2,2-8H3,(H,16,17,19,20)
InChIKeyUDTAHPMIPPZFBJ-UHFFFAOYSA-N
XLogP2.37
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.37
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-propylcarbamimidoyl]carbamate
CID 12099800
tert-butyl N-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647372
tert-butyl (NE)-N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 11233210
tert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 138970942
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(N'-prop-2-ynylcarbamimidoyl)carbamate
CID 21712854
3-[2,3-Bis(tert-butoxycarbonyl)guanidino]propyne
CID 46210659
Ethyl bis-Boc-Guanidine
CID 53718345
1,1-Dimethyl-2,3-bis(tert-butyloxycarbonyl)guanidine
CID 54210895
tert-butyl N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 72761959
[t-Butoxycarbonylimino-(4-prop-2-ynyl-piperazin-1-y)-methyl]-carbamic acid t-butyl ester
CID 86676745
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-pent-4-ynylcarbamimidoyl]carbamate
CID 87374472
1-(but-3-yn-1-yl)-2,3-di-Boc-guanidine
CID 87374706

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate (CID 137263240) is tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate is C#CCN(C)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate?
The InChIKey is UDTAHPMIPPZFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-9-10-18(8)11(16-12(19)21-14(2,3)4)17-13(20)22-15(5,6)7/h1H,10H2,2-8H3,(H,16,17,19,20).
What are the key properties of tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate?
tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate has a molecular weight of 311.38 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate is sourced from PubChem (CID 137263240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).