tert-butyl N-[1-(3-iodo-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylcarbamate

C15H21IN2O4 — CID 170962656

IUPACtert-butyl N-[1-(3-iodo-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylcarbamate
SMILESCC(C)(C)OC(=O)NC(=O)OC(C)(C)Cc1ncccc1I
InChIInChI=1S/C15H21IN2O4/c1-14(2,3)21-12(19)18-13(20)22-15(4,5)9-11-10(16)7-6-8-17-11/h6-8H,9H2,1-5H3,(H,18,19,20)
InChIKeyGDPRWFLRMLDHGX-UHFFFAOYSA-N
MW420.25 g/mol
LogP3.67
Rot. Bonds3

About tert-butyl N-[1-(3-iodo-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylcarbamate

tert-butyl N-[1-(3-iodo-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylcarbamate (PubChem CID 170962656) has the molecular formula C15H21IN2O4 and a molecular weight of 420.25 g/mol. Its IUPAC name is tert-butyl N-[1-(3-iodo-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-iodo-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylcarbamate
PubChem CID170962656
Molecular FormulaC15H21IN2O4
Molecular Weight420.25 g/mol
Exact Mass420.05
IUPAC Nametert-butyl N-[1-(3-iodo-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylcarbamate
SMILESCC(C)(C)OC(=O)NC(=O)OC(C)(C)Cc1ncccc1I
InChIInChI=1S/C15H21IN2O4/c1-14(2,3)21-12(19)18-13(20)22-15(4,5)9-11-10(16)7-6-8-17-11/h6-8H,9H2,1-5H3,(H,18,19,20)
InChIKeyGDPRWFLRMLDHGX-UHFFFAOYSA-N
XLogP3.67
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-benzyl-3-pyridinyl)oxycarbonyl]carbamate
CID 84820138
tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate
CID 133061112
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576
tert-butyl N-[(2-ethyl-3-pyridinyl)methyl]carbamate
CID 118168082
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
CID 170831522
tert-butyl N-(2-pyrimidin-2-ylethyl)carbamate
CID 96537570
tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate
CID 87248899
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid
CID 154019269
tert-butyl N-[4-(3-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170489906
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
CID 174765561
tert-butyl N-(2-hydroxy-1-pyridin-2-ylethyl)carbamate
CID 10728628
tert-butyl 2-[(3-methyl-2-pyridinyl)methylamino]acetate
CID 63305533

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-iodo-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylcarbamate?
The IUPAC name of tert-butyl N-[1-(3-iodo-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylcarbamate (CID 170962656) is tert-butyl N-[1-(3-iodo-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(3-iodo-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylcarbamate?
The canonical SMILES for tert-butyl N-[1-(3-iodo-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylcarbamate is CC(C)(C)OC(=O)NC(=O)OC(C)(C)Cc1ncccc1I.
What is the InChIKey of tert-butyl N-[1-(3-iodo-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylcarbamate?
The InChIKey is GDPRWFLRMLDHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN2O4/c1-14(2,3)21-12(19)18-13(20)22-15(4,5)9-11-10(16)7-6-8-17-11/h6-8H,9H2,1-5H3,(H,18,19,20).
What are the key properties of tert-butyl N-[1-(3-iodo-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylcarbamate?
tert-butyl N-[1-(3-iodo-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylcarbamate has a molecular weight of 420.25 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-iodo-2-pyridinyl)-2-methylpropan-2-yl]oxycarbonylcarbamate is sourced from PubChem (CID 170962656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).