tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate

C17H26ClIN2O3 — CID 146320127

IUPACtert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)CC(C)(COc1ccc(I)nc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26ClIN2O3/c1-11(2)9-17(6,21-15(22)24-16(3,4)5)10-23-12-7-8-13(19)20-14(12)18/h7-8,11H,9-10H2,1-6H3,(H,21,22)
InChIKeyVFWMQRKYZWKUMN-UHFFFAOYSA-N
MW468.76 g/mol
LogP5.05
Rot. Bonds6

About tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate

tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 146320127) has the molecular formula C17H26ClIN2O3 and a molecular weight of 468.76 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID146320127
Molecular FormulaC17H26ClIN2O3
Molecular Weight468.76 g/mol
Exact Mass468.07
IUPAC Nametert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)CC(C)(COc1ccc(I)nc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26ClIN2O3/c1-11(2)9-17(6,21-15(22)24-16(3,4)5)10-23-12-7-8-13(19)20-14(12)18/h7-8,11H,9-10H2,1-6H3,(H,21,22)
InChIKeyVFWMQRKYZWKUMN-UHFFFAOYSA-N
XLogP5.05
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]acetate
CID 118095879
tert-butyl N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 137495428
tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 135390391
[5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118420070
tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 129292450
tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 147484149
[4-[5-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamic acid
CID 118420181
tert-butyl N-[(2S)-1-hydroxy-2,4-dimethylpentan-2-yl]carbamate
CID 153040099
tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 146320176
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]carbamate;methyl N-[4-[3-chloro-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]pyrimidin-2-yl]carbamate
CID 160961778
[4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid
CID 118420271
tert-butyl N-[2,4-dimethyl-1-[[7-(2-methylpyrimidin-4-yl)-1,3-benzothiazol-4-yl]oxy]pentan-2-yl]carbamate
CID 138506522

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate (CID 146320127) is tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate is CC(C)CC(C)(COc1ccc(I)nc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is VFWMQRKYZWKUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClIN2O3/c1-11(2)9-17(6,21-15(22)24-16(3,4)5)10-23-12-7-8-13(19)20-14(12)18/h7-8,11H,9-10H2,1-6H3,(H,21,22).
What are the key properties of tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 468.76 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 146320127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).