tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate

C17H23IN2O3 — CID 55868992

IUPACtert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2cccc(I)c2)CC1
InChIInChI=1S/C17H23IN2O3/c1-17(2,3)23-16(22)19-14-7-9-20(10-8-14)15(21)12-5-4-6-13(18)11-12/h4-6,11,14H,7-10H2,1-3H3,(H,19,22)
InChIKeyJQJGLOXUJKHDDM-UHFFFAOYSA-N
MW430.29 g/mol
LogP3.42
Rot. Bonds2

About tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate (PubChem CID 55868992) has the molecular formula C17H23IN2O3 and a molecular weight of 430.29 g/mol. Its IUPAC name is tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate
PubChem CID55868992
Molecular FormulaC17H23IN2O3
Molecular Weight430.29 g/mol
Exact Mass430.08
IUPAC Nametert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2cccc(I)c2)CC1
InChIInChI=1S/C17H23IN2O3/c1-17(2,3)23-16(22)19-14-7-9-20(10-8-14)15(21)12-5-4-6-13(18)11-12/h4-6,11,14H,7-10H2,1-3H3,(H,19,22)
InChIKeyJQJGLOXUJKHDDM-UHFFFAOYSA-N
XLogP3.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
tert-butyl N-[1-[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-4-yl]carbamate
CID 71512903
tert-butyl N-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]carbamate
CID 55736386
tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate
CID 170590095
tert-butyl N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736285
tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate
CID 55736035
tert-butyl N-[3-[4-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl]carbamate
CID 55904279
tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate
CID 171934603
tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate
CID 55736625
[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108548117
(4-aminopiperidin-1-yl)-(3-iodophenyl)methanone
CID 43556170
tert-butyl N-[1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736788

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate (CID 55868992) is tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)c2cccc(I)c2)CC1.
What is the InChIKey of tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate?
The InChIKey is JQJGLOXUJKHDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IN2O3/c1-17(2,3)23-16(22)19-14-7-9-20(10-8-14)15(21)12-5-4-6-13(18)11-12/h4-6,11,14H,7-10H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate has a molecular weight of 430.29 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 55868992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).