(1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C17H15BrNO4- — CID 7127546

IUPAC(1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESC[C@@H](c1ccc(Br)cc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)[O-])[C@H]3C1=O
InChIInChI=1S/C17H16BrNO4/c1-9(10-2-4-11(18)5-3-10)19-8-17-7-6-12(23-17)13(16(21)22)14(17)15(19)20/h2-7,9,12-14H,8H2,1H3,(H,21,22)/p-1/t9-,12+,13-,14-,17+/m0/s1
InChIKeyGOQWWHKSTWYHTI-URLZWRCMSA-M
MW377.21 g/mol
LogP1.04
Rot. Bonds3

About (1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

(1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 7127546) has the molecular formula C17H15BrNO4- and a molecular weight of 377.21 g/mol. Its IUPAC name is (1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name(1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID7127546
Molecular FormulaC17H15BrNO4-
Molecular Weight377.21 g/mol
Exact Mass376.02
IUPAC Name(1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESC[C@@H](c1ccc(Br)cc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)[O-])[C@H]3C1=O
InChIInChI=1S/C17H16BrNO4/c1-9(10-2-4-11(18)5-3-10)19-8-17-7-6-12(23-17)13(16(21)22)14(17)15(19)20/h2-7,9,12-14H,8H2,1H3,(H,21,22)/p-1/t9-,12+,13-,14-,17+/m0/s1
InChIKeyGOQWWHKSTWYHTI-URLZWRCMSA-M
XLogP1.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

(1S,5R,6S,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18555993
(1S,5R,6R,7S)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23375245
(1S,5S,6R,7R)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7083125
(1S,5R,6R,7S)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23375247
(1S,5R,6S,7S)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18390699
(1S,5S,6R,7R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6957614
methyl (1S,5R,6R,7R)-3-[(1R)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 1293030
methyl (1S,5R,6S,7R)-3-[(1R)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11907332
propan-2-yl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3743013
(1S,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088469
propyl (1S,5R,6R,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18389857
(1S,5S,6R,7R)-3-[(2R)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088157

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of (1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 7127546) is (1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for (1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for (1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is C[C@@H](c1ccc(Br)cc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)[O-])[C@H]3C1=O.
What is the InChIKey of (1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is GOQWWHKSTWYHTI-URLZWRCMSA-M. The full InChI is InChI=1S/C17H16BrNO4/c1-9(10-2-4-11(18)5-3-10)19-8-17-7-6-12(23-17)13(16(21)22)14(17)15(19)20/h2-7,9,12-14H,8H2,1H3,(H,21,22)/p-1/t9-,12+,13-,14-,17+/m0/s1.
What are the key properties of (1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
(1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 377.21 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7R)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 7127546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).