tert-butyl N-[1-[3-(2-iodoethynyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

C14H21IN2O3 — CID 140733362

IUPACtert-butyl N-[1-[3-(2-iodoethynyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N1CC(C#CI)C1
InChIInChI=1S/C14H21IN2O3/c1-13(2,3)20-12(19)16-14(4,5)11(18)17-8-10(9-17)6-7-15/h10H,8-9H2,1-5H3,(H,16,19)
InChIKeyBCRRCOSMTGTWFA-UHFFFAOYSA-N
MW392.24 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl N-[1-[3-(2-iodoethynyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[3-(2-iodoethynyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 140733362) has the molecular formula C14H21IN2O3 and a molecular weight of 392.24 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(2-iodoethynyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(2-iodoethynyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID140733362
Molecular FormulaC14H21IN2O3
Molecular Weight392.24 g/mol
Exact Mass392.06
IUPAC Nametert-butyl N-[1-[3-(2-iodoethynyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N1CC(C#CI)C1
InChIInChI=1S/C14H21IN2O3/c1-13(2,3)20-12(19)16-14(4,5)11(18)17-8-10(9-17)6-7-15/h10H,8-9H2,1-5H3,(H,16,19)
InChIKeyBCRRCOSMTGTWFA-UHFFFAOYSA-N
XLogP2.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(2-iodoethynyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(2-iodoethynyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (CID 140733362) is tert-butyl N-[1-[3-(2-iodoethynyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(2-iodoethynyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(2-iodoethynyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CC(C#CI)C1.
What is the InChIKey of tert-butyl N-[1-[3-(2-iodoethynyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is BCRRCOSMTGTWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2O3/c1-13(2,3)20-12(19)16-14(4,5)11(18)17-8-10(9-17)6-7-15/h10H,8-9H2,1-5H3,(H,16,19).
What are the key properties of tert-butyl N-[1-[3-(2-iodoethynyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[3-(2-iodoethynyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 392.24 g/mol, XLogP of 2.14, 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-(2-iodoethynyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 140733362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).