(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C26H33NO3 — CID 159558302

IUPAC(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1ccccc1)N1CC[C@@H](OCCCCc2ccc3c(c2)CCCC3)C1
InChIInChI=1S/C26H33NO3/c28-26(29)25(22-10-2-1-3-11-22)27-16-15-24(19-27)30-17-7-6-8-20-13-14-21-9-4-5-12-23(21)18-20/h1-3,10-11,13-14,18,24-25H,4-9,12,15-17,19H2,(H,28,29)/t24-,25+/m1/s1
InChIKeyHCVBAMVKSQOEQE-RPBOFIJWSA-N
MW407.55 g/mol
LogP4.80
Rot. Bonds9

About (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 159558302) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID159558302
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1ccccc1)N1CC[C@@H](OCCCCc2ccc3c(c2)CCCC3)C1
InChIInChI=1S/C26H33NO3/c28-26(29)25(22-10-2-1-3-11-22)27-16-15-24(19-27)30-17-7-6-8-20-13-14-21-9-4-5-12-23(21)18-20/h1-3,10-11,13-14,18,24-25H,4-9,12,15-17,19H2,(H,28,29)/t24-,25+/m1/s1
InChIKeyHCVBAMVKSQOEQE-RPBOFIJWSA-N
XLogP4.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 157053292
2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 135312185
2-(3-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 142419025
methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 135312381
2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 158426747
2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 135312372
(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
(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 158460398
(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
(2R)-2-[2-(methoxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 157194519
2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 135312542

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 159558302) is (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)[C@H](c1ccccc1)N1CC[C@@H](OCCCCc2ccc3c(c2)CCCC3)C1.
What is the InChIKey of (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is HCVBAMVKSQOEQE-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H33NO3/c28-26(29)25(22-10-2-1-3-11-22)27-16-15-24(19-27)30-17-7-6-8-20-13-14-21-9-4-5-12-23(21)18-20/h1-3,10-11,13-14,18,24-25H,4-9,12,15-17,19H2,(H,28,29)/t24-,25+/m1/s1.
What are the key properties of (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 407.55 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 159558302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).