ethyl (2'S)-8-bromo-2'-methylspiro[4,5a,9a,9b-tetrahydro-3aH-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-carboxylate

C17H20BrNO3 — CID 177150846

IUPACethyl (2'S)-8-bromo-2'-methylspiro[4,5a,9a,9b-tetrahydro-3aH-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-carboxylate
SMILESCCOC(=O)C1=NOC2C1CC1(C[C@@H]1C)C1C=CC(Br)=CC21
InChIInChI=1S/C17H20BrNO3/c1-3-21-16(20)14-12-8-17(7-9(17)2)13-5-4-10(18)6-11(13)15(12)22-19-14/h4-6,9,11-13,15H,3,7-8H2,1-2H3/t9-,11?,12?,13?,15?,17?/m0/s1
InChIKeyZCZYCMFJLLTYOO-ZYIHLJROSA-N
MW366.26 g/mol
LogP3.43
Rot. Bonds2

About ethyl (2'S)-8-bromo-2'-methylspiro[4,5a,9a,9b-tetrahydro-3aH-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-carboxylate

ethyl (2'S)-8-bromo-2'-methylspiro[4,5a,9a,9b-tetrahydro-3aH-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-carboxylate (PubChem CID 177150846) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is ethyl (2'S)-8-bromo-2'-methylspiro[4,5a,9a,9b-tetrahydro-3aH-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-carboxylate.

Molecular Properties

Compound Nameethyl (2'S)-8-bromo-2'-methylspiro[4,5a,9a,9b-tetrahydro-3aH-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-carboxylate
PubChem CID177150846
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Nameethyl (2'S)-8-bromo-2'-methylspiro[4,5a,9a,9b-tetrahydro-3aH-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-carboxylate
SMILESCCOC(=O)C1=NOC2C1CC1(C[C@@H]1C)C1C=CC(Br)=CC21
InChIInChI=1S/C17H20BrNO3/c1-3-21-16(20)14-12-8-17(7-9(17)2)13-5-4-10(18)6-11(13)15(12)22-19-14/h4-6,9,11-13,15H,3,7-8H2,1-2H3/t9-,11?,12?,13?,15?,17?/m0/s1
InChIKeyZCZYCMFJLLTYOO-ZYIHLJROSA-N
XLogP3.43
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2'S)-8-bromo-2'-methylspiro[4,5a,9a,9b-tetrahydro-3aH-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-carboxylate?
The IUPAC name of ethyl (2'S)-8-bromo-2'-methylspiro[4,5a,9a,9b-tetrahydro-3aH-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-carboxylate (CID 177150846) is ethyl (2'S)-8-bromo-2'-methylspiro[4,5a,9a,9b-tetrahydro-3aH-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-carboxylate.
What is the SMILES notation for ethyl (2'S)-8-bromo-2'-methylspiro[4,5a,9a,9b-tetrahydro-3aH-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-carboxylate?
The canonical SMILES for ethyl (2'S)-8-bromo-2'-methylspiro[4,5a,9a,9b-tetrahydro-3aH-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-carboxylate is CCOC(=O)C1=NOC2C1CC1(C[C@@H]1C)C1C=CC(Br)=CC21.
What is the InChIKey of ethyl (2'S)-8-bromo-2'-methylspiro[4,5a,9a,9b-tetrahydro-3aH-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-carboxylate?
The InChIKey is ZCZYCMFJLLTYOO-ZYIHLJROSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-3-21-16(20)14-12-8-17(7-9(17)2)13-5-4-10(18)6-11(13)15(12)22-19-14/h4-6,9,11-13,15H,3,7-8H2,1-2H3/t9-,11?,12?,13?,15?,17?/m0/s1.
What are the key properties of ethyl (2'S)-8-bromo-2'-methylspiro[4,5a,9a,9b-tetrahydro-3aH-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-carboxylate?
ethyl (2'S)-8-bromo-2'-methylspiro[4,5a,9a,9b-tetrahydro-3aH-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-carboxylate has a molecular weight of 366.26 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2'S)-8-bromo-2'-methylspiro[4,5a,9a,9b-tetrahydro-3aH-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-carboxylate is sourced from PubChem (CID 177150846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).