tert-butyl N-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C18H32N4O5 — CID 174083816

IUPACtert-butyl N-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCNC(=O)C1CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H32N4O5/c1-17(2,3)26-15(24)20-14(21-16(25)27-18(4,5)6)22-10-8-12(9-11-22)13(23)19-7/h12H,8-11H2,1-7H3,(H,19,23)(H,20,21,24,25)
InChIKeySMOIXHIDNVBWDG-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.26
Rot. Bonds1

About tert-butyl N-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 174083816) has the molecular formula C18H32N4O5 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl N-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID174083816
Molecular FormulaC18H32N4O5
Molecular Weight384.48 g/mol
Exact Mass384.24
IUPAC Nametert-butyl N-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCNC(=O)C1CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H32N4O5/c1-17(2,3)26-15(24)20-14(21-16(25)27-18(4,5)6)22-10-8-12(9-11-22)13(23)19-7/h12H,8-11H2,1-7H3,(H,19,23)(H,20,21,24,25)
InChIKeySMOIXHIDNVBWDG-UHFFFAOYSA-N
XLogP2.26
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.26
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-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 174083816) is tert-butyl N-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CNC(=O)C1CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is SMOIXHIDNVBWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O5/c1-17(2,3)26-15(24)20-14(21-16(25)27-18(4,5)6)22-10-8-12(9-11-22)13(23)19-7/h12H,8-11H2,1-7H3,(H,19,23)(H,20,21,24,25).
What are the key properties of tert-butyl N-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl N-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 384.48 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 174083816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).