tert-butyl N-[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamate

C19H26BrNO5 — CID 67385689

IUPACtert-butyl N-[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CO)CC2(CCCOC2)Oc2ccc(Br)cc21
InChIInChI=1S/C19H26BrNO5/c1-17(2,3)26-16(23)21-19(11-22)10-18(7-4-8-24-12-18)25-15-6-5-13(20)9-14(15)19/h5-6,9,22H,4,7-8,10-12H2,1-3H3,(H,21,23)
InChIKeyTZCLWKSDGXKLIU-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.49
Rot. Bonds2

About tert-butyl N-[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamate

tert-butyl N-[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamate (PubChem CID 67385689) has the molecular formula C19H26BrNO5 and a molecular weight of 428.32 g/mol. Its IUPAC name is tert-butyl N-[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamate
PubChem CID67385689
Molecular FormulaC19H26BrNO5
Molecular Weight428.32 g/mol
Exact Mass427.10
IUPAC Nametert-butyl N-[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CO)CC2(CCCOC2)Oc2ccc(Br)cc21
InChIInChI=1S/C19H26BrNO5/c1-17(2,3)26-16(23)21-19(11-22)10-18(7-4-8-24-12-18)25-15-6-5-13(20)9-14(15)19/h5-6,9,22H,4,7-8,10-12H2,1-3H3,(H,21,23)
InChIKeyTZCLWKSDGXKLIU-UHFFFAOYSA-N
XLogP3.49
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamate (CID 67385689) is tert-butyl N-[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamate is CC(C)(C)OC(=O)NC1(CO)CC2(CCCOC2)Oc2ccc(Br)cc21.
What is the InChIKey of tert-butyl N-[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamate?
The InChIKey is TZCLWKSDGXKLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO5/c1-17(2,3)26-16(23)21-19(11-22)10-18(7-4-8-24-12-18)25-15-6-5-13(20)9-14(15)19/h5-6,9,22H,4,7-8,10-12H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamate?
tert-butyl N-[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamate has a molecular weight of 428.32 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamate is sourced from PubChem (CID 67385689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).