tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate

C15H23IN4O2 — CID 89152155

IUPACtert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](I)CN(c2ccncc2N)C1
InChIInChI=1S/C15H23IN4O2/c1-15(2,3)22-14(21)19-11-6-10(16)8-20(9-11)13-4-5-18-7-12(13)17/h4-5,7,10-11H,6,8-9,17H2,1-3H3,(H,19,21)/t10-,11+/m1/s1
InChIKeyGTXMWKMRFJBPRS-MNOVXSKESA-N
MW418.28 g/mol
LogP2.57
Rot. Bonds2

About tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate

tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate (PubChem CID 89152155) has the molecular formula C15H23IN4O2 and a molecular weight of 418.28 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate
PubChem CID89152155
Molecular FormulaC15H23IN4O2
Molecular Weight418.28 g/mol
Exact Mass418.09
IUPAC Nametert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](I)CN(c2ccncc2N)C1
InChIInChI=1S/C15H23IN4O2/c1-15(2,3)22-14(21)19-11-6-10(16)8-20(9-11)13-4-5-18-7-12(13)17/h4-5,7,10-11H,6,8-9,17H2,1-3H3,(H,19,21)/t10-,11+/m1/s1
InChIKeyGTXMWKMRFJBPRS-MNOVXSKESA-N
XLogP2.57
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(3-amino-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 58386783
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate
CID 59332173
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate;ethane
CID 143755854
tert-butyl N-[1-(3-amino-4-pyridinyl)-6-methylpiperidin-3-yl]carbamate
CID 71007348
tert-butyl N-[1-(3-amino-4-pyridinyl)-4,4-difluoropiperidin-3-yl]carbamate
CID 77419826
tert-butyl N-[(3R,4R)-1-(3-amino-4-pyridinyl)-4-fluoropiperidin-3-yl]carbamate
CID 58386807
tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 144796887
tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 131734135
[(3S,5R)-1-(3-amino-4-pyridinyl)-5-methoxypiperidin-3-yl]carbamic acid
CID 67347099
tert-butyl N-[1-(3-amino-4-pyridinyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate
CID 77419825
tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
CID 123886627

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate (CID 89152155) is tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](I)CN(c2ccncc2N)C1.
What is the InChIKey of tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate?
The InChIKey is GTXMWKMRFJBPRS-MNOVXSKESA-N. The full InChI is InChI=1S/C15H23IN4O2/c1-15(2,3)22-14(21)19-11-6-10(16)8-20(9-11)13-4-5-18-7-12(13)17/h4-5,7,10-11H,6,8-9,17H2,1-3H3,(H,19,21)/t10-,11+/m1/s1.
What are the key properties of tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate?
tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate has a molecular weight of 418.28 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate is sourced from PubChem (CID 89152155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).