methyl (1R,5R,6R,7R)-3-[[3-(cyclopentanecarbonyloxy)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C23H25NO6 — CID 124792263

IUPACmethyl (1R,5R,6R,7R)-3-[[3-(cyclopentanecarbonyloxy)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C(=O)N(Cc3cccc(OC(=O)C4CCCC4)c3)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C23H25NO6/c1-28-22(27)18-17-9-10-23(30-17)13-24(20(25)19(18)23)12-14-5-4-8-16(11-14)29-21(26)15-6-2-3-7-15/h4-5,8-11,15,17-19H,2-3,6-7,12-13H2,1H3/t17-,18+,19+,23+/m1/s1
InChIKeyRZRFNRFTCVEQON-XQQXVUDOSA-N
MW411.45 g/mol
LogP2.24
Rot. Bonds5

About methyl (1R,5R,6R,7R)-3-[[3-(cyclopentanecarbonyloxy)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

methyl (1R,5R,6R,7R)-3-[[3-(cyclopentanecarbonyloxy)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 124792263) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is methyl (1R,5R,6R,7R)-3-[[3-(cyclopentanecarbonyloxy)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,6R,7R)-3-[[3-(cyclopentanecarbonyloxy)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID124792263
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Namemethyl (1R,5R,6R,7R)-3-[[3-(cyclopentanecarbonyloxy)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C(=O)N(Cc3cccc(OC(=O)C4CCCC4)c3)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C23H25NO6/c1-28-22(27)18-17-9-10-23(30-17)13-24(20(25)19(18)23)12-14-5-4-8-16(11-14)29-21(26)15-6-2-3-7-15/h4-5,8-11,15,17-19H,2-3,6-7,12-13H2,1H3/t17-,18+,19+,23+/m1/s1
InChIKeyRZRFNRFTCVEQON-XQQXVUDOSA-N
XLogP2.24
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,5R,6R,7R)-3-[[3-(cyclopentanecarbonyloxy)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

methyl (1R,5R,6R,7R)-3-[[3-(2,6-dichlorobenzoyl)oxyphenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124794066
methyl (1R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310349
methyl (1R,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 99986274
methyl (1R,5S,6R,7S)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 1085850
ethyl (1R,5R,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100966764
(1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133123974
(1R,7S)-3-[(3-methoxyphenyl)methyl]-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70759726
methyl (1S,5R,6R,7R)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 941324
methyl (1S,5R,6R,7R)-3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11894373
(1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70745970
(1R,7S)-6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-[(3-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70704992
(1S,7R)-3-[(3-methoxyphenyl)methyl]-N-methyl-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133111133

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,6R,7R)-3-[[3-(cyclopentanecarbonyloxy)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of methyl (1R,5R,6R,7R)-3-[[3-(cyclopentanecarbonyloxy)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 124792263) is methyl (1R,5R,6R,7R)-3-[[3-(cyclopentanecarbonyloxy)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,5R,6R,7R)-3-[[3-(cyclopentanecarbonyloxy)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for methyl (1R,5R,6R,7R)-3-[[3-(cyclopentanecarbonyloxy)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is COC(=O)[C@@H]1[C@H]2C(=O)N(Cc3cccc(OC(=O)C4CCCC4)c3)C[C@@]23C=C[C@H]1O3.
What is the InChIKey of methyl (1R,5R,6R,7R)-3-[[3-(cyclopentanecarbonyloxy)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is RZRFNRFTCVEQON-XQQXVUDOSA-N. The full InChI is InChI=1S/C23H25NO6/c1-28-22(27)18-17-9-10-23(30-17)13-24(20(25)19(18)23)12-14-5-4-8-16(11-14)29-21(26)15-6-2-3-7-15/h4-5,8-11,15,17-19H,2-3,6-7,12-13H2,1H3/t17-,18+,19+,23+/m1/s1.
What are the key properties of methyl (1R,5R,6R,7R)-3-[[3-(cyclopentanecarbonyloxy)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
methyl (1R,5R,6R,7R)-3-[[3-(cyclopentanecarbonyloxy)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,6R,7R)-3-[[3-(cyclopentanecarbonyloxy)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 124792263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).