(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butylpyrrolidine-1-carboxylic acid

C19H28BrNO3 — CID 176887173

IUPAC(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCc1c(Br)cccc1OCCC[C@@H]1CCN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C19H28BrNO3/c1-13-15(20)8-5-9-16(13)24-12-6-7-14-10-11-21(18(22)23)17(14)19(2,3)4/h5,8-9,14,17H,6-7,10-12H2,1-4H3,(H,22,23)/t14-,17?/m1/s1
InChIKeyNTKMYHCTADGTTC-XPCCGILXSA-N
MW398.34 g/mol
LogP5.33
Rot. Bonds5

About (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butylpyrrolidine-1-carboxylic acid

(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butylpyrrolidine-1-carboxylic acid (PubChem CID 176887173) has the molecular formula C19H28BrNO3 and a molecular weight of 398.34 g/mol. Its IUPAC name is (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butylpyrrolidine-1-carboxylic acid
PubChem CID176887173
Molecular FormulaC19H28BrNO3
Molecular Weight398.34 g/mol
Exact Mass397.13
IUPAC Name(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCc1c(Br)cccc1OCCC[C@@H]1CCN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C19H28BrNO3/c1-13-15(20)8-5-9-16(13)24-12-6-7-14-10-11-21(18(22)23)17(14)19(2,3)4/h5,8-9,14,17H,6-7,10-12H2,1-4H3,(H,22,23)/t14-,17?/m1/s1
InChIKeyNTKMYHCTADGTTC-XPCCGILXSA-N
XLogP5.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.34
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid
CID 170322242
3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid
CID 176886908
(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid
CID 170322039
ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate
CID 170529754
tert-butyl 6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170321951
1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine
CID 176718659
4-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid
CID 176887074
(3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol
CID 134282650
1-[3-(3-bromo-2-methylphenoxy)propyl]piperidine
CID 163215227
ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate
CID 170312873
(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 170312807
2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid
CID 170321921

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butylpyrrolidine-1-carboxylic acid (CID 176887173) is (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butylpyrrolidine-1-carboxylic acid is Cc1c(Br)cccc1OCCC[C@@H]1CCN(C(=O)O)C1C(C)(C)C.
What is the InChIKey of (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The InChIKey is NTKMYHCTADGTTC-XPCCGILXSA-N. The full InChI is InChI=1S/C19H28BrNO3/c1-13-15(20)8-5-9-16(13)24-12-6-7-14-10-11-21(18(22)23)17(14)19(2,3)4/h5,8-9,14,17H,6-7,10-12H2,1-4H3,(H,22,23)/t14-,17?/m1/s1.
What are the key properties of (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butylpyrrolidine-1-carboxylic acid?
(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butylpyrrolidine-1-carboxylic acid has a molecular weight of 398.34 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 176887173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).