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

C26H42N2O6 — CID 25092189

IUPACethyl (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-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@]12O3)C(C)(C)CC(C)(C)C
InChIInChI=1S/C26H42N2O6/c1-9-13-27(25(7,8)15-24(4,5)6)22(31)20-26-12-11-17(34-26)18(23(32)33-10-2)19(26)21(30)28(20)16(3)14-29/h9,16-20,29H,1,10-15H2,2-8H3/t16-,17+,18-,19-,20+,26-/m1/s1
InChIKeyPCKCENBNIZVHRQ-KYNJXKSOSA-N
MW478.63 g/mol
LogP2.53
Rot. Bonds9

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

ethyl (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25092189) has the molecular formula C26H42N2O6 and a molecular weight of 478.63 g/mol. Its IUPAC name is ethyl (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID25092189
Molecular FormulaC26H42N2O6
Molecular Weight478.63 g/mol
Exact Mass478.30
IUPAC Nameethyl (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-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@]12O3)C(C)(C)CC(C)(C)C
InChIInChI=1S/C26H42N2O6/c1-9-13-27(25(7,8)15-24(4,5)6)22(31)20-26-12-11-17(34-26)18(23(32)33-10-2)19(26)21(30)28(20)16(3)14-29/h9,16-20,29H,1,10-15H2,2-8H3/t16-,17+,18-,19-,20+,26-/m1/s1
InChIKeyPCKCENBNIZVHRQ-KYNJXKSOSA-N
XLogP2.53
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 52.53
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)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

ethyl (5R,6R,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089669
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
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
hex-5-enyl (5R,6S,7S)-2-[tert-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 25083746
hex-5-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25082178
prop-2-enyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867102
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
but-3-enyl (5R,6R,7S)-3-(3-hydroxypropyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867184
ethyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25087953
but-3-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25075131
ethyl (5R,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078842
ethyl (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25092977

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25092189) is ethyl (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-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@]12O3)C(C)(C)CC(C)(C)C.
What is the InChIKey of ethyl (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is PCKCENBNIZVHRQ-KYNJXKSOSA-N. The full InChI is InChI=1S/C26H42N2O6/c1-9-13-27(25(7,8)15-24(4,5)6)22(31)20-26-12-11-17(34-26)18(23(32)33-10-2)19(26)21(30)28(20)16(3)14-29/h9,16-20,29H,1,10-15H2,2-8H3/t16-,17+,18-,19-,20+,26-/m1/s1.
What are the key properties of ethyl (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 478.63 g/mol, XLogP of 2.53, 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)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25092189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).