methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate

C26H34N2O3 — CID 157053292

IUPACmethyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
InChIInChI=1S/C26H34N2O3/c1-30-26(29)25(21-10-3-2-4-11-21)28-17-16-23(19-28)31-18-8-7-12-22-15-14-20-9-5-6-13-24(20)27-22/h2-4,10-11,14-15,23,25H,5-9,12-13,16-19H2,1H3/t23-,25?/m1/s1
InChIKeyYWTWWERNOHUTRZ-XQZUBTRRSA-N
MW422.57 g/mol
LogP4.29
Rot. Bonds9

About methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate

methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate (PubChem CID 157053292) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate
PubChem CID157053292
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Namemethyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
InChIInChI=1S/C26H34N2O3/c1-30-26(29)25(21-10-3-2-4-11-21)28-17-16-23(19-28)31-18-8-7-12-22-15-14-20-9-5-6-13-24(20)27-22/h2-4,10-11,14-15,23,25H,5-9,12-13,16-19H2,1H3/t23-,25?/m1/s1
InChIKeyYWTWWERNOHUTRZ-XQZUBTRRSA-N
XLogP4.29
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 135312381
(1S)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one
CID 158859267
(1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one
CID 158859268
2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 158426747
(2R)-2-[2-(methoxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 157194519
methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
CID 158374274
(2S)-2-[2-(5,5-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 159346890
methyl 2-(2-cyclopropylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 146417457
(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 159558302
2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 159278075
(2R)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1S)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1S)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one
CID 159084414
2-[2-(cyclopropylmethoxymethyl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 158068174

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate?
The IUPAC name of methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate (CID 157053292) is methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate?
The canonical SMILES for methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate is COC(=O)C(c1ccccc1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.
What is the InChIKey of methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate?
The InChIKey is YWTWWERNOHUTRZ-XQZUBTRRSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-30-26(29)25(21-10-3-2-4-11-21)28-17-16-23(19-28)31-18-8-7-12-22-15-14-20-9-5-6-13-24(20)27-22/h2-4,10-11,14-15,23,25H,5-9,12-13,16-19H2,1H3/t23-,25?/m1/s1.
What are the key properties of methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate?
methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate has a molecular weight of 422.57 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 157053292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).