tert-butyl (NZ)-N-[2,5-dihydropyrrol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C15H25N3O4 — CID 139822784

IUPACtert-butyl (NZ)-N-[2,5-dihydropyrrol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CC=CC1
InChIInChI=1S/C15H25N3O4/c1-14(2,3)21-12(19)16-11(18-9-7-8-10-18)17-13(20)22-15(4,5)6/h7-8H,9-10H2,1-6H3,(H,16,17,19,20)
InChIKeySFXCSZWAFUIFFZ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.67
Rot. Bonds

About tert-butyl (NZ)-N-[2,5-dihydropyrrol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NZ)-N-[2,5-dihydropyrrol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 139822784) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[2,5-dihydropyrrol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[2,5-dihydropyrrol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID139822784
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Nametert-butyl (NZ)-N-[2,5-dihydropyrrol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CC=CC1
InChIInChI=1S/C15H25N3O4/c1-14(2,3)21-12(19)16-11(18-9-7-8-10-18)17-13(20)22-15(4,5)6/h7-8H,9-10H2,1-6H3,(H,16,17,19,20)
InChIKeySFXCSZWAFUIFFZ-UHFFFAOYSA-N
XLogP2.67
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.67
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'}

Analyze tert-butyl (NZ)-N-[2,5-dihydropyrrol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[2,5-dihydropyrrol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[2,5-dihydropyrrol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 139822784) is tert-butyl (NZ)-N-[2,5-dihydropyrrol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[2,5-dihydropyrrol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[2,5-dihydropyrrol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CC=CC1.
What is the InChIKey of tert-butyl (NZ)-N-[2,5-dihydropyrrol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is SFXCSZWAFUIFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-14(2,3)21-12(19)16-11(18-9-7-8-10-18)17-13(20)22-15(4,5)6/h7-8H,9-10H2,1-6H3,(H,16,17,19,20).
What are the key properties of tert-butyl (NZ)-N-[2,5-dihydropyrrol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl (NZ)-N-[2,5-dihydropyrrol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 311.38 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[2,5-dihydropyrrol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 139822784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).