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

C22H28N2O7 — CID 23871248

IUPACethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)Nc2ccc(OC)cc2)N(CCCO)C(=O)[C@@H]13
InChIInChI=1S/C22H28N2O7/c1-3-30-21(28)16-15-9-10-22(31-15)17(16)20(27)24(11-4-12-25)18(22)19(26)23-13-5-7-14(29-2)8-6-13/h5-8,15-18,25H,3-4,9-12H2,1-2H3,(H,23,26)/t15-,16+,17+,18-,22+/m0/s1
InChIKeyKZPIZYPNYZIFPC-IUHXOWBESA-N
MW432.47 g/mol
LogP0.95
Rot. Bonds8

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

ethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23871248) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is ethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23871248
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Nameethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)Nc2ccc(OC)cc2)N(CCCO)C(=O)[C@@H]13
InChIInChI=1S/C22H28N2O7/c1-3-30-21(28)16-15-9-10-22(31-15)17(16)20(27)24(11-4-12-25)18(22)19(26)23-13-5-7-14(29-2)8-6-13/h5-8,15-18,25H,3-4,9-12H2,1-2H3,(H,23,26)/t15-,16+,17+,18-,22+/m0/s1
InChIKeyKZPIZYPNYZIFPC-IUHXOWBESA-N
XLogP0.95
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952239
(5R,6R,7R)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924817
(5R,6R,7R)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811986
ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866590
ethyl (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23982913
(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840614
ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078553
ethyl (5R,6S,7S)-2-(tert-butylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078846
ethyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866708
ethyl (1R,2R,5S,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083565
ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25087025
ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25079635

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23871248) is ethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)carbamoyl]-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)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)Nc2ccc(OC)cc2)N(CCCO)C(=O)[C@@H]13.
What is the InChIKey of ethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is KZPIZYPNYZIFPC-IUHXOWBESA-N. The full InChI is InChI=1S/C22H28N2O7/c1-3-30-21(28)16-15-9-10-22(31-15)17(16)20(27)24(11-4-12-25)18(22)19(26)23-13-5-7-14(29-2)8-6-13/h5-8,15-18,25H,3-4,9-12H2,1-2H3,(H,23,26)/t15-,16+,17+,18-,22+/m0/s1.
What are the key properties of ethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 432.47 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23871248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).