tert-butyl N-[[3-(methylcarbamoyl)azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C16H28N4O5 — CID 174083801

IUPACtert-butyl N-[[3-(methylcarbamoyl)azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCNC(=O)C1CN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N4O5/c1-15(2,3)24-13(22)18-12(19-14(23)25-16(4,5)6)20-8-10(9-20)11(21)17-7/h10H,8-9H2,1-7H3,(H,17,21)(H,18,19,22,23)
InChIKeyDSGACUSHRZMLBL-UHFFFAOYSA-N
MW356.42 g/mol
LogP1.48
Rot. Bonds1

About tert-butyl N-[[3-(methylcarbamoyl)azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[3-(methylcarbamoyl)azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 174083801) has the molecular formula C16H28N4O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is tert-butyl N-[[3-(methylcarbamoyl)azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(methylcarbamoyl)azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID174083801
Molecular FormulaC16H28N4O5
Molecular Weight356.42 g/mol
Exact Mass356.21
IUPAC Nametert-butyl N-[[3-(methylcarbamoyl)azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCNC(=O)C1CN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N4O5/c1-15(2,3)24-13(22)18-12(19-14(23)25-16(4,5)6)20-8-10(9-20)11(21)17-7/h10H,8-9H2,1-7H3,(H,17,21)(H,18,19,22,23)
InChIKeyDSGACUSHRZMLBL-UHFFFAOYSA-N
XLogP1.48
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[3-(methylcarbamoyl)azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[3-(methylcarbamoyl)azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 174083801) is tert-butyl N-[[3-(methylcarbamoyl)azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(methylcarbamoyl)azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[3-(methylcarbamoyl)azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CNC(=O)C1CN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[3-(methylcarbamoyl)azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is DSGACUSHRZMLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O5/c1-15(2,3)24-13(22)18-12(19-14(23)25-16(4,5)6)20-8-10(9-20)11(21)17-7/h10H,8-9H2,1-7H3,(H,17,21)(H,18,19,22,23).
What are the key properties of tert-butyl N-[[3-(methylcarbamoyl)azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl N-[[3-(methylcarbamoyl)azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 356.42 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(methylcarbamoyl)azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 174083801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).