tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate

C13H23IN2O3 — CID 89193788

IUPACtert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCCC(=O)I)CC1
InChIInChI=1S/C13H23IN2O3/c1-13(2,3)19-12(18)16-8-5-10(6-9-16)15-7-4-11(14)17/h10,15H,4-9H2,1-3H3
InChIKeyZKPKVHNPEFVRLW-UHFFFAOYSA-N
MW382.24 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate (PubChem CID 89193788) has the molecular formula C13H23IN2O3 and a molecular weight of 382.24 g/mol. Its IUPAC name is tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate
PubChem CID89193788
Molecular FormulaC13H23IN2O3
Molecular Weight382.24 g/mol
Exact Mass382.08
IUPAC Nametert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCCC(=O)I)CC1
InChIInChI=1S/C13H23IN2O3/c1-13(2,3)19-12(18)16-8-5-10(6-9-16)15-7-4-11(14)17/h10,15H,4-9H2,1-3H3
InChIKeyZKPKVHNPEFVRLW-UHFFFAOYSA-N
XLogP2.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103980886
tert-butyl 4-(2-acetamidoethylamino)piperidine-1-carboxylate
CID 43652168
tert-butyl 4-(4-methylpentylamino)piperidine-1-carboxylate
CID 61044256
tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate
CID 43652133
tert-butyl 4-[2-[2-(dimethylamino)ethoxy]ethylamino]piperidine-1-carboxylate
CID 103952748
tert-butyl 4-(4-hydroxypentylamino)piperidine-1-carboxylate
CID 107267903
tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride
CID 56965527
tert-butyl 4-(2-morpholin-4-ylethylamino)piperidine-1-carboxylate
CID 103618127
tert-butyl 4-[2-(ethylsulfamoyl)ethylamino]piperidine-1-carboxylate
CID 103729666
tert-butyl 4-[3-(cyclopropylamino)propyl]piperazine-1-carboxylate
CID 107243480
tert-butyl 4-(2-methoxypropylamino)piperidine-1-carboxylate
CID 102696916
tert-butyl 4-[(2,2-dimethylcyclopropyl)methylamino]piperidine-1-carboxylate
CID 103729701

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate (CID 89193788) is tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCCC(=O)I)CC1.
What is the InChIKey of tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate?
The InChIKey is ZKPKVHNPEFVRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23IN2O3/c1-13(2,3)19-12(18)16-8-5-10(6-9-16)15-7-4-11(14)17/h10,15H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate has a molecular weight of 382.24 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 89193788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).