tert-butyl N-[1-[[2-(bromomethyl)phenyl]methoxy]pent-4-en-2-yl]carbamate

C18H26BrNO3 — CID 77432172

IUPACtert-butyl N-[1-[[2-(bromomethyl)phenyl]methoxy]pent-4-en-2-yl]carbamate
SMILESC=CCC(COCc1ccccc1CBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26BrNO3/c1-5-8-16(20-17(21)23-18(2,3)4)13-22-12-15-10-7-6-9-14(15)11-19/h5-7,9-10,16H,1,8,11-13H2,2-4H3,(H,20,21)
InChIKeyYCHOOOKNACVRDJ-UHFFFAOYSA-N
MW384.31 g/mol
LogP4.57
Rot. Bonds8

About tert-butyl N-[1-[[2-(bromomethyl)phenyl]methoxy]pent-4-en-2-yl]carbamate

tert-butyl N-[1-[[2-(bromomethyl)phenyl]methoxy]pent-4-en-2-yl]carbamate (PubChem CID 77432172) has the molecular formula C18H26BrNO3 and a molecular weight of 384.31 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(bromomethyl)phenyl]methoxy]pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(bromomethyl)phenyl]methoxy]pent-4-en-2-yl]carbamate
PubChem CID77432172
Molecular FormulaC18H26BrNO3
Molecular Weight384.31 g/mol
Exact Mass383.11
IUPAC Nametert-butyl N-[1-[[2-(bromomethyl)phenyl]methoxy]pent-4-en-2-yl]carbamate
SMILESC=CCC(COCc1ccccc1CBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26BrNO3/c1-5-8-16(20-17(21)23-18(2,3)4)13-22-12-15-10-7-6-9-14(15)11-19/h5-7,9-10,16H,1,8,11-13H2,2-4H3,(H,20,21)
InChIKeyYCHOOOKNACVRDJ-UHFFFAOYSA-N
XLogP4.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(bromomethyl)phenyl]methoxy]pent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(bromomethyl)phenyl]methoxy]pent-4-en-2-yl]carbamate (CID 77432172) is tert-butyl N-[1-[[2-(bromomethyl)phenyl]methoxy]pent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(bromomethyl)phenyl]methoxy]pent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(bromomethyl)phenyl]methoxy]pent-4-en-2-yl]carbamate is C=CCC(COCc1ccccc1CBr)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-(bromomethyl)phenyl]methoxy]pent-4-en-2-yl]carbamate?
The InChIKey is YCHOOOKNACVRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO3/c1-5-8-16(20-17(21)23-18(2,3)4)13-22-12-15-10-7-6-9-14(15)11-19/h5-7,9-10,16H,1,8,11-13H2,2-4H3,(H,20,21).
What are the key properties of tert-butyl N-[1-[[2-(bromomethyl)phenyl]methoxy]pent-4-en-2-yl]carbamate?
tert-butyl N-[1-[[2-(bromomethyl)phenyl]methoxy]pent-4-en-2-yl]carbamate has a molecular weight of 384.31 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(bromomethyl)phenyl]methoxy]pent-4-en-2-yl]carbamate is sourced from PubChem (CID 77432172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).