ethyl (1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C23H36N2O6 — CID 25086233

IUPACethyl (1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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@]21O3)C(C)CCC
InChIInChI=1S/C23H36N2O6/c1-5-9-15(4)24(12-6-2)21(28)19-23-11-10-16(31-23)17(22(29)30-7-3)18(23)20(27)25(19)13-8-14-26/h6,15-19,26H,2,5,7-14H2,1,3-4H3/t15?,16-,17+,18+,19-,23+/m1/s1
InChIKeyIFCJBRMSPIQBSI-MKXZLJABSA-N
MW436.55 g/mol
LogP1.51
Rot. Bonds11

About ethyl (1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25086233) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is ethyl (1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID25086233
Molecular FormulaC23H36N2O6
Molecular Weight436.55 g/mol
Exact Mass436.26
IUPAC Nameethyl (1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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@]21O3)C(C)CCC
InChIInChI=1S/C23H36N2O6/c1-5-9-15(4)24(12-6-2)21(28)19-23-11-10-16(31-23)17(22(29)30-7-3)18(23)20(27)25(19)13-8-14-26/h6,15-19,26H,2,5,7-14H2,1,3-4H3/t15?,16-,17+,18+,19-,23+/m1/s1
InChIKeyIFCJBRMSPIQBSI-MKXZLJABSA-N
XLogP1.51
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 51.51
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)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

but-3-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25088614
ethyl (1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25084420
hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078887
(5R,6R,7R)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25088777
prop-2-enyl (5R,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25088036
prop-2-enyl (5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076743
(5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25075593
ethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25091307
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
ethyl (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25091836
ethyl (5R,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25082070
but-3-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078891

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25086233) is ethyl (1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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@]21O3)C(C)CCC.
What is the InChIKey of ethyl (1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is IFCJBRMSPIQBSI-MKXZLJABSA-N. The full InChI is InChI=1S/C23H36N2O6/c1-5-9-15(4)24(12-6-2)21(28)19-23-11-10-16(31-23)17(22(29)30-7-3)18(23)20(27)25(19)13-8-14-26/h6,15-19,26H,2,5,7-14H2,1,3-4H3/t15?,16-,17+,18+,19-,23+/m1/s1.
What are the key properties of ethyl (1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 1.51, 11 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)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25086233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).