tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate

C15H27N3O4 — CID 10710322

IUPACtert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N1CCCC1
InChIInChI=1S/C15H27N3O4/c1-14(2,3)21-12(19)16-11(18-9-7-8-10-18)17-13(20)22-15(4,5)6/h7-10H2,1-6H3,(H,16,17,19,20)
InChIKeyXJJPBWGZFXYDPI-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.90
Rot. Bonds

About tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate

tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate (PubChem CID 10710322) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate
PubChem CID10710322
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Nametert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N1CCCC1
InChIInChI=1S/C15H27N3O4/c1-14(2,3)21-12(19)16-11(18-9-7-8-10-18)17-13(20)22-15(4,5)6/h7-10H2,1-6H3,(H,16,17,19,20)
InChIKeyXJJPBWGZFXYDPI-UHFFFAOYSA-N
XLogP2.90
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.90
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'}

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Related Compounds

tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023782
dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate
CID 138958229
tert-butyl (NE)-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 121464123
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate
CID 131847008
tert-butyl N-[[2-(2-hydroxy-2-methoxyethylidene)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 123964887
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 5365171
tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 59647428
tert-butyl N-[[4-(4-amino-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023690
methyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate
CID 166639403
tert-butyl (NE)-N-[dimethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 11087426
tert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 20825963
tert-butyl (NZ)-N-[[7-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 155373183

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate (CID 10710322) is tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate is CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N1CCCC1.
What is the InChIKey of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate?
The InChIKey is XJJPBWGZFXYDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-14(2,3)21-12(19)16-11(18-9-7-8-10-18)17-13(20)22-15(4,5)6/h7-10H2,1-6H3,(H,16,17,19,20).
What are the key properties of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate?
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate has a molecular weight of 313.40 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate is sourced from PubChem (CID 10710322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).