methyl (2S)-1-[7-[(R)-cyclopentyl(methoxy)methoxy]-4,4-dimethyloctyl]pyrrolidine-2-carboxylate

C23H43NO4 — CID 129182876

IUPACmethyl (2S)-1-[7-[(R)-cyclopentyl(methoxy)methoxy]-4,4-dimethyloctyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CCCC(C)(C)CCC(C)O[C@@H](OC)C1CCCC1
InChIInChI=1S/C23H43NO4/c1-18(28-22(27-5)19-10-6-7-11-19)13-15-23(2,3)14-9-17-24-16-8-12-20(24)21(25)26-4/h18-20,22H,6-17H2,1-5H3/t18?,20-,22+/m0/s1
InChIKeyFRIBLBRJWXGATJ-DMYVWATESA-N
MW397.60 g/mol
LogP4.78
Rot. Bonds12

About methyl (2S)-1-[7-[(R)-cyclopentyl(methoxy)methoxy]-4,4-dimethyloctyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[7-[(R)-cyclopentyl(methoxy)methoxy]-4,4-dimethyloctyl]pyrrolidine-2-carboxylate (PubChem CID 129182876) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is methyl (2S)-1-[7-[(R)-cyclopentyl(methoxy)methoxy]-4,4-dimethyloctyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[7-[(R)-cyclopentyl(methoxy)methoxy]-4,4-dimethyloctyl]pyrrolidine-2-carboxylate
PubChem CID129182876
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Namemethyl (2S)-1-[7-[(R)-cyclopentyl(methoxy)methoxy]-4,4-dimethyloctyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CCCC(C)(C)CCC(C)O[C@@H](OC)C1CCCC1
InChIInChI=1S/C23H43NO4/c1-18(28-22(27-5)19-10-6-7-11-19)13-15-23(2,3)14-9-17-24-16-8-12-20(24)21(25)26-4/h18-20,22H,6-17H2,1-5H3/t18?,20-,22+/m0/s1
InChIKeyFRIBLBRJWXGATJ-DMYVWATESA-N
XLogP4.78
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.60
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 118168885
CID 118168885
CID 118168886
CID 118168886
CID 118168920
CID 118168920
CID 131968654
CID 131968654
CID 131968762
CID 131968762
CID 166922074
CID 166922074
CID 177227110
CID 177227110

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[7-[(R)-cyclopentyl(methoxy)methoxy]-4,4-dimethyloctyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[7-[(R)-cyclopentyl(methoxy)methoxy]-4,4-dimethyloctyl]pyrrolidine-2-carboxylate (CID 129182876) is methyl (2S)-1-[7-[(R)-cyclopentyl(methoxy)methoxy]-4,4-dimethyloctyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[7-[(R)-cyclopentyl(methoxy)methoxy]-4,4-dimethyloctyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[7-[(R)-cyclopentyl(methoxy)methoxy]-4,4-dimethyloctyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1CCCC(C)(C)CCC(C)O[C@@H](OC)C1CCCC1.
What is the InChIKey of methyl (2S)-1-[7-[(R)-cyclopentyl(methoxy)methoxy]-4,4-dimethyloctyl]pyrrolidine-2-carboxylate?
The InChIKey is FRIBLBRJWXGATJ-DMYVWATESA-N. The full InChI is InChI=1S/C23H43NO4/c1-18(28-22(27-5)19-10-6-7-11-19)13-15-23(2,3)14-9-17-24-16-8-12-20(24)21(25)26-4/h18-20,22H,6-17H2,1-5H3/t18?,20-,22+/m0/s1.
What are the key properties of methyl (2S)-1-[7-[(R)-cyclopentyl(methoxy)methoxy]-4,4-dimethyloctyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[7-[(R)-cyclopentyl(methoxy)methoxy]-4,4-dimethyloctyl]pyrrolidine-2-carboxylate has a molecular weight of 397.60 g/mol, XLogP of 4.78, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[7-[(R)-cyclopentyl(methoxy)methoxy]-4,4-dimethyloctyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 129182876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).