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

C15H27N3O4 — CID 54472618

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

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate (PubChem CID 54472618) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate
PubChem CID54472618
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Nametert-butyl 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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate?
The IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate (CID 54472618) is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate?
The canonical SMILES for tert-butyl 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 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 N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate?
tert-butyl 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 N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate is sourced from PubChem (CID 54472618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).