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

C18H34N4O4 — CID 141487217

IUPACtert-butyl N-[[4-(2-aminoethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC(CCN)CC1
InChIInChI=1S/C18H34N4O4/c1-17(2,3)25-15(23)20-14(21-16(24)26-18(4,5)6)22-11-8-13(7-10-19)9-12-22/h13H,7-12,19H2,1-6H3,(H,20,21,23,24)
InChIKeySTWOCTQEEDUULS-UHFFFAOYSA-N
MW370.49 g/mol
LogP2.86
Rot. Bonds2

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

tert-butyl N-[[4-(2-aminoethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 141487217) has the molecular formula C18H34N4O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-aminoethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-aminoethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID141487217
Molecular FormulaC18H34N4O4
Molecular Weight370.49 g/mol
Exact Mass370.26
IUPAC Nametert-butyl N-[[4-(2-aminoethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC(CCN)CC1
InChIInChI=1S/C18H34N4O4/c1-17(2,3)25-15(23)20-14(21-16(24)26-18(4,5)6)22-11-8-13(7-10-19)9-12-22/h13H,7-12,19H2,1-6H3,(H,20,21,23,24)
InChIKeySTWOCTQEEDUULS-UHFFFAOYSA-N
XLogP2.86
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.86
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-(2-aminoethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[4-(2-aminoethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 141487217) is tert-butyl N-[[4-(2-aminoethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-aminoethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2-aminoethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC(CCN)CC1.
What is the InChIKey of tert-butyl N-[[4-(2-aminoethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is STWOCTQEEDUULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O4/c1-17(2,3)25-15(23)20-14(21-16(24)26-18(4,5)6)22-11-8-13(7-10-19)9-12-22/h13H,7-12,19H2,1-6H3,(H,20,21,23,24).
What are the key properties of tert-butyl N-[[4-(2-aminoethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl N-[[4-(2-aminoethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 370.49 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-aminoethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 141487217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).