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

C17H32N4O4 — CID 54513023

IUPACtert-butyl N-[[4-(aminomethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC(CN)CC1
InChIInChI=1S/C17H32N4O4/c1-16(2,3)24-14(22)19-13(20-15(23)25-17(4,5)6)21-9-7-12(11-18)8-10-21/h12H,7-11,18H2,1-6H3,(H,19,20,22,23)
InChIKeyYKLXVBGYFUGEMN-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.47
Rot. Bonds1

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

tert-butyl N-[[4-(aminomethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 54513023) has the molecular formula C17H32N4O4 and a molecular weight of 356.47 g/mol. Its IUPAC name is tert-butyl N-[[4-(aminomethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(aminomethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID54513023
Molecular FormulaC17H32N4O4
Molecular Weight356.47 g/mol
Exact Mass356.24
IUPAC Nametert-butyl N-[[4-(aminomethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC(CN)CC1
InChIInChI=1S/C17H32N4O4/c1-16(2,3)24-14(22)19-13(20-15(23)25-17(4,5)6)21-9-7-12(11-18)8-10-21/h12H,7-11,18H2,1-6H3,(H,19,20,22,23)
InChIKeyYKLXVBGYFUGEMN-UHFFFAOYSA-N
XLogP2.47
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.47
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'}

Analyze tert-butyl N-[[4-(aminomethyl)piperidin-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 N-[[4-(aminomethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[4-(aminomethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 54513023) is tert-butyl N-[[4-(aminomethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(aminomethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[4-(aminomethyl)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(CN)CC1.
What is the InChIKey of tert-butyl N-[[4-(aminomethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is YKLXVBGYFUGEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O4/c1-16(2,3)24-14(22)19-13(20-15(23)25-17(4,5)6)21-9-7-12(11-18)8-10-21/h12H,7-11,18H2,1-6H3,(H,19,20,22,23).
What are the key properties of tert-butyl N-[[4-(aminomethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl N-[[4-(aminomethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 356.47 g/mol, XLogP of 2.47, 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-(aminomethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 54513023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).