tert-butyl N-[8-bromo-3-(1-hydroxyethyl)-2,4-dihydrochromen-3-yl]carbamate

C16H22BrNO4 — CID 58466604

IUPACtert-butyl N-[8-bromo-3-(1-hydroxyethyl)-2,4-dihydrochromen-3-yl]carbamate
SMILESCC(O)C1(NC(=O)OC(C)(C)C)COc2c(Br)cccc2C1
InChIInChI=1S/C16H22BrNO4/c1-10(19)16(18-14(20)22-15(2,3)4)8-11-6-5-7-12(17)13(11)21-9-16/h5-7,10,19H,8-9H2,1-4H3,(H,18,20)
InChIKeyBBJMOHOAFPRWFE-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl N-[8-bromo-3-(1-hydroxyethyl)-2,4-dihydrochromen-3-yl]carbamate

tert-butyl N-[8-bromo-3-(1-hydroxyethyl)-2,4-dihydrochromen-3-yl]carbamate (PubChem CID 58466604) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is tert-butyl N-[8-bromo-3-(1-hydroxyethyl)-2,4-dihydrochromen-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-bromo-3-(1-hydroxyethyl)-2,4-dihydrochromen-3-yl]carbamate
PubChem CID58466604
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Nametert-butyl N-[8-bromo-3-(1-hydroxyethyl)-2,4-dihydrochromen-3-yl]carbamate
SMILESCC(O)C1(NC(=O)OC(C)(C)C)COc2c(Br)cccc2C1
InChIInChI=1S/C16H22BrNO4/c1-10(19)16(18-14(20)22-15(2,3)4)8-11-6-5-7-12(17)13(11)21-9-16/h5-7,10,19H,8-9H2,1-4H3,(H,18,20)
InChIKeyBBJMOHOAFPRWFE-UHFFFAOYSA-N
XLogP3.03
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-bromo-3-(1-hydroxyethyl)-2,4-dihydrochromen-3-yl]carbamate?
The IUPAC name of tert-butyl N-[8-bromo-3-(1-hydroxyethyl)-2,4-dihydrochromen-3-yl]carbamate (CID 58466604) is tert-butyl N-[8-bromo-3-(1-hydroxyethyl)-2,4-dihydrochromen-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-bromo-3-(1-hydroxyethyl)-2,4-dihydrochromen-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-bromo-3-(1-hydroxyethyl)-2,4-dihydrochromen-3-yl]carbamate is CC(O)C1(NC(=O)OC(C)(C)C)COc2c(Br)cccc2C1.
What is the InChIKey of tert-butyl N-[8-bromo-3-(1-hydroxyethyl)-2,4-dihydrochromen-3-yl]carbamate?
The InChIKey is BBJMOHOAFPRWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4/c1-10(19)16(18-14(20)22-15(2,3)4)8-11-6-5-7-12(17)13(11)21-9-16/h5-7,10,19H,8-9H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[8-bromo-3-(1-hydroxyethyl)-2,4-dihydrochromen-3-yl]carbamate?
tert-butyl N-[8-bromo-3-(1-hydroxyethyl)-2,4-dihydrochromen-3-yl]carbamate has a molecular weight of 372.26 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-bromo-3-(1-hydroxyethyl)-2,4-dihydrochromen-3-yl]carbamate is sourced from PubChem (CID 58466604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).