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

C16H29N3O5 — CID 67271828

IUPACtert-butyl N-[(4-hydroxypiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC(O)CC1
InChIInChI=1S/C16H29N3O5/c1-15(2,3)23-13(21)17-12(18-14(22)24-16(4,5)6)19-9-7-11(20)8-10-19/h11,20H,7-10H2,1-6H3,(H,17,18,21,22)
InChIKeyNEYNXWVFXQXUHE-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.26
Rot. Bonds

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

tert-butyl N-[(4-hydroxypiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 67271828) has the molecular formula C16H29N3O5 and a molecular weight of 343.42 g/mol. Its IUPAC name is tert-butyl N-[(4-hydroxypiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-hydroxypiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID67271828
Molecular FormulaC16H29N3O5
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Nametert-butyl N-[(4-hydroxypiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC(O)CC1
InChIInChI=1S/C16H29N3O5/c1-15(2,3)23-13(21)17-12(18-14(22)24-16(4,5)6)19-9-7-11(20)8-10-19/h11,20H,7-10H2,1-6H3,(H,17,18,21,22)
InChIKeyNEYNXWVFXQXUHE-UHFFFAOYSA-N
XLogP2.26
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
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'}

Analyze tert-butyl N-[(4-hydroxypiperidin-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-hydroxypiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[(4-hydroxypiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 67271828) is tert-butyl N-[(4-hydroxypiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(4-hydroxypiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[(4-hydroxypiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCC(O)CC1.
What is the InChIKey of tert-butyl N-[(4-hydroxypiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is NEYNXWVFXQXUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O5/c1-15(2,3)23-13(21)17-12(18-14(22)24-16(4,5)6)19-9-7-11(20)8-10-19/h11,20H,7-10H2,1-6H3,(H,17,18,21,22).
What are the key properties of tert-butyl N-[(4-hydroxypiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl N-[(4-hydroxypiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 343.42 g/mol, XLogP of 2.26, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-hydroxypiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 67271828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).