methyl 2-[(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate

C21H30NO4P — CID 10430535

IUPACmethyl 2-[(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate
SMILESCOC(=O)C[P@]1(=O)O[C@H]2[C@H]([C@H]3CC[C@]2(C)C3(C)C)N1c1cc(C)cc(C)c1
InChIInChI=1S/C21H30NO4P/c1-13-9-14(2)11-15(10-13)22-18-16-7-8-21(5,20(16,3)4)19(18)26-27(22,24)12-17(23)25-6/h9-11,16,18-19H,7-8,12H2,1-6H3/t16-,18+,19+,21+,27+/m1/s1
InChIKeyXZVCALVDAGBANX-BUZFXVNLSA-N
MW391.45 g/mol
LogP4.70
Rot. Bonds3

About methyl 2-[(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate

methyl 2-[(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate (PubChem CID 10430535) has the molecular formula C21H30NO4P and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 2-[(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate
PubChem CID10430535
Molecular FormulaC21H30NO4P
Molecular Weight391.45 g/mol
Exact Mass391.19
IUPAC Namemethyl 2-[(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate
SMILESCOC(=O)C[P@]1(=O)O[C@H]2[C@H]([C@H]3CC[C@]2(C)C3(C)C)N1c1cc(C)cc(C)c1
InChIInChI=1S/C21H30NO4P/c1-13-9-14(2)11-15(10-13)22-18-16-7-8-21(5,20(16,3)4)19(18)26-27(22,24)12-17(23)25-6/h9-11,16,18-19H,7-8,12H2,1-6H3/t16-,18+,19+,21+,27+/m1/s1
InChIKeyXZVCALVDAGBANX-BUZFXVNLSA-N
XLogP4.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-[5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4lambda5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 395326
(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane
CID 10027026
methyl 2-[(1R,2S,4R,6R,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4lambda5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 10436026
methyl 2-[(1R,2R,4S,6S,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4lambda5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 10436027
methyl 2-[(1R,2S,6R,7S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,10,10-trimethyl-4-oxido-3-oxa-5-aza-4-phosphoniatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 101679018
methyl 2-[(1R,2R,4S,6S,7S)-1,10,10-trimethyl-4-oxo-5-phenyl-3-oxa-5-aza-4lambda5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 9998792
methyl 2-[(1R,2S,4R,6R,7S)-1,10,10-trimethyl-4-oxo-5-phenyl-3-oxa-5-aza-4lambda5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 10316637
methyl 2-[(1R,2R,4R,6S,7S)-1,10,10-trimethyl-4-oxo-5-phenyl-3-oxa-5-aza-4lambda5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 10338736
(1R,2R,4S,6S,7S)-4-ethoxy-1,10,10-trimethyl-5-phenyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane
CID 10426094
(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane
CID 11725256
methyl 2-[(1R,2S,6R,7S)-1,10,10-trimethyl-4-oxido-5-phenyl-3-oxa-5-aza-4-phosphoniatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 101679017

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The IUPAC name of methyl 2-[(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate (CID 10430535) is methyl 2-[(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate is COC(=O)C[P@]1(=O)O[C@H]2[C@H]([C@H]3CC[C@]2(C)C3(C)C)N1c1cc(C)cc(C)c1.
What is the InChIKey of methyl 2-[(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The InChIKey is XZVCALVDAGBANX-BUZFXVNLSA-N. The full InChI is InChI=1S/C21H30NO4P/c1-13-9-14(2)11-15(10-13)22-18-16-7-8-21(5,20(16,3)4)19(18)26-27(22,24)12-17(23)25-6/h9-11,16,18-19H,7-8,12H2,1-6H3/t16-,18+,19+,21+,27+/m1/s1.
What are the key properties of methyl 2-[(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate?
methyl 2-[(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate has a molecular weight of 391.45 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-1,10,10-trimethyl-4-oxo-3-oxa-5-aza-4λ5-phosphatricyclo[5.2.1.02,6]decan-4-yl]acetate is sourced from PubChem (CID 10430535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).