2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(cycloheptanecarbonyl)pyrrolidine-2-carboxylate

C23H33NO5 — CID 44764923

IUPAC2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(cycloheptanecarbonyl)pyrrolidine-2-carboxylate
SMILESCOc1ccc(CCOC(=O)[C@@H]2CCCN2C(=O)C2CCCCCC2)cc1OC
InChIInChI=1S/C23H33NO5/c1-27-20-12-11-17(16-21(20)28-2)13-15-29-23(26)19-10-7-14-24(19)22(25)18-8-5-3-4-6-9-18/h11-12,16,18-19H,3-10,13-15H2,1-2H3/t19-/m0/s1
InChIKeyDIOXVCWDCWAJKE-IBGZPJMESA-N
MW403.52 g/mol
LogP3.75
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(cycloheptanecarbonyl)pyrrolidine-2-carboxylate

2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(cycloheptanecarbonyl)pyrrolidine-2-carboxylate (PubChem CID 44764923) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(cycloheptanecarbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(cycloheptanecarbonyl)pyrrolidine-2-carboxylate
PubChem CID44764923
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(cycloheptanecarbonyl)pyrrolidine-2-carboxylate
SMILESCOc1ccc(CCOC(=O)[C@@H]2CCCN2C(=O)C2CCCCCC2)cc1OC
InChIInChI=1S/C23H33NO5/c1-27-20-12-11-17(16-21(20)28-2)13-15-29-23(26)19-10-7-14-24(19)22(25)18-8-5-3-4-6-9-18/h11-12,16,18-19H,3-10,13-15H2,1-2H3/t19-/m0/s1
InChIKeyDIOXVCWDCWAJKE-IBGZPJMESA-N
XLogP3.75
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(cycloheptanecarbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(cycloheptanecarbonyl)pyrrolidine-2-carboxylate (CID 44764923) is 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(cycloheptanecarbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(cycloheptanecarbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(cycloheptanecarbonyl)pyrrolidine-2-carboxylate is COc1ccc(CCOC(=O)[C@@H]2CCCN2C(=O)C2CCCCCC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(cycloheptanecarbonyl)pyrrolidine-2-carboxylate?
The InChIKey is DIOXVCWDCWAJKE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33NO5/c1-27-20-12-11-17(16-21(20)28-2)13-15-29-23(26)19-10-7-14-24(19)22(25)18-8-5-3-4-6-9-18/h11-12,16,18-19H,3-10,13-15H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(cycloheptanecarbonyl)pyrrolidine-2-carboxylate?
2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(cycloheptanecarbonyl)pyrrolidine-2-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(cycloheptanecarbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 44764923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).