ethyl (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C24H29ClN2O6 — CID 23871270

IUPACethyl (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(C(=O)[C@H]1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CC[C@]21O3)c1ccccc1Cl
InChIInChI=1S/C24H29ClN2O6/c1-4-12-26(16-9-7-6-8-15(16)25)22(30)20-24-11-10-17(33-24)18(23(31)32-5-2)19(24)21(29)27(20)14(3)13-28/h4,6-9,14,17-20,28H,1,5,10-13H2,2-3H3/t14-,17-,18+,19+,20-,24+/m1/s1
InChIKeyFJDVBEDBIMQVNC-FOJZVOIVSA-N
MW476.96 g/mol
LogP2.18
Rot. Bonds8

About ethyl (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23871270) has the molecular formula C24H29ClN2O6 and a molecular weight of 476.96 g/mol. Its IUPAC name is ethyl (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23871270
Molecular FormulaC24H29ClN2O6
Molecular Weight476.96 g/mol
Exact Mass476.17
IUPAC Nameethyl (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(C(=O)[C@H]1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CC[C@]21O3)c1ccccc1Cl
InChIInChI=1S/C24H29ClN2O6/c1-4-12-26(16-9-7-6-8-15(16)25)22(30)20-24-11-10-17(33-24)18(23(31)32-5-2)19(24)21(29)27(20)14(3)13-28/h4,6-9,14,17-20,28H,1,5,10-13H2,2-3H3/t14-,17-,18+,19+,20-,24+/m1/s1
InChIKeyFJDVBEDBIMQVNC-FOJZVOIVSA-N
XLogP2.18
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

ethyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894494
ethyl (5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751577
ethyl (5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780720
ethyl (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23814507
ethyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838574
(5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23979050
ethyl (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23814486
[(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23871368
(1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23843506
(5R,6S,7S)-2-N-(2-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868638
ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25082068
ethyl (1R,2R,5S,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25086216

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23871270) is ethyl (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)[C@H]1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CC[C@]21O3)c1ccccc1Cl.
What is the InChIKey of ethyl (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is FJDVBEDBIMQVNC-FOJZVOIVSA-N. The full InChI is InChI=1S/C24H29ClN2O6/c1-4-12-26(16-9-7-6-8-15(16)25)22(30)20-24-11-10-17(33-24)18(23(31)32-5-2)19(24)21(29)27(20)14(3)13-28/h4,6-9,14,17-20,28H,1,5,10-13H2,2-3H3/t14-,17-,18+,19+,20-,24+/m1/s1.
What are the key properties of ethyl (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 476.96 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23871270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).