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

C24H29ClN2O6 — CID 23814507

IUPACethyl (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
SMILESC=CCN(C(=O)[C@@H]1N(CCCO)C(=O)[C@H]2[C@H](C(=O)OCC)[C@@H]3CC[C@]12O3)c1ccccc1Cl
InChIInChI=1S/C24H29ClN2O6/c1-3-12-26(16-9-6-5-8-15(16)25)22(30)20-24-11-10-17(33-24)18(23(31)32-4-2)19(24)21(29)27(20)13-7-14-28/h3,5-6,8-9,17-20,28H,1,4,7,10-14H2,2H3/t17-,18+,19+,20-,24+/m0/s1
InChIKeyRTQDBRREORJFCF-YSKXDDPOSA-N
MW476.96 g/mol
LogP2.18
Rot. Bonds9

About 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

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 (PubChem CID 23814507) has the molecular formula C24H29ClN2O6 and a molecular weight of 476.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID23814507
Molecular FormulaC24H29ClN2O6
Molecular Weight476.96 g/mol
Exact Mass476.17
IUPAC Nameethyl (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
SMILESC=CCN(C(=O)[C@@H]1N(CCCO)C(=O)[C@H]2[C@H](C(=O)OCC)[C@@H]3CC[C@]12O3)c1ccccc1Cl
InChIInChI=1S/C24H29ClN2O6/c1-3-12-26(16-9-6-5-8-15(16)25)22(30)20-24-11-10-17(33-24)18(23(31)32-4-2)19(24)21(29)27(20)13-7-14-28/h3,5-6,8-9,17-20,28H,1,4,7,10-14H2,2H3/t17-,18+,19+,20-,24+/m0/s1
InChIKeyRTQDBRREORJFCF-YSKXDDPOSA-N
XLogP2.18
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
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 (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 with MolForge

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Related Compounds

(5R,6R,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840739
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
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 (1R,2R,5S,6S,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23954977
ethyl (5R,6S,7S)-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866713
ethyl (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23843190
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 (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751538
ethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780695
[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23899441
ethyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089675

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN(C(=O)[C@@H]1N(CCCO)C(=O)[C@H]2[C@H](C(=O)OCC)[C@@H]3CC[C@]12O3)c1ccccc1Cl.
What is the InChIKey of 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?
The InChIKey is RTQDBRREORJFCF-YSKXDDPOSA-N. The full InChI is InChI=1S/C24H29ClN2O6/c1-3-12-26(16-9-6-5-8-15(16)25)22(30)20-24-11-10-17(33-24)18(23(31)32-4-2)19(24)21(29)27(20)13-7-14-28/h3,5-6,8-9,17-20,28H,1,4,7,10-14H2,2H3/t17-,18+,19+,20-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 476.96 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23814507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).