(3R)-1-tert-butyl-3-(6-butylquinolin-8-yl)oxypyrrolidin-1-ium-1-carboxylic acid

C22H31N2O3+ — CID 68729880

IUPAC(3R)-1-tert-butyl-3-(6-butylquinolin-8-yl)oxypyrrolidin-1-ium-1-carboxylic acid
SMILESCCCCc1cc(O[C@@H]2CC[N+](C(=O)O)(C(C)(C)C)C2)c2ncccc2c1
InChIInChI=1S/C22H30N2O3/c1-5-6-8-16-13-17-9-7-11-23-20(17)19(14-16)27-18-10-12-24(15-18,21(25)26)22(2,3)4/h7,9,11,13-14,18H,5-6,8,10,12,15H2,1-4H3/p+1/t18-,24?/m1/s1
InChIKeyQZWBCXTZJZTMQF-QFADGXAASA-O
MW371.50 g/mol
LogP5.02
Rot. Bonds5

About (3R)-1-tert-butyl-3-(6-butylquinolin-8-yl)oxypyrrolidin-1-ium-1-carboxylic acid

(3R)-1-tert-butyl-3-(6-butylquinolin-8-yl)oxypyrrolidin-1-ium-1-carboxylic acid (PubChem CID 68729880) has the molecular formula C22H31N2O3+ and a molecular weight of 371.50 g/mol. Its IUPAC name is (3R)-1-tert-butyl-3-(6-butylquinolin-8-yl)oxypyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-tert-butyl-3-(6-butylquinolin-8-yl)oxypyrrolidin-1-ium-1-carboxylic acid
PubChem CID68729880
Molecular FormulaC22H31N2O3+
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Name(3R)-1-tert-butyl-3-(6-butylquinolin-8-yl)oxypyrrolidin-1-ium-1-carboxylic acid
SMILESCCCCc1cc(O[C@@H]2CC[N+](C(=O)O)(C(C)(C)C)C2)c2ncccc2c1
InChIInChI=1S/C22H30N2O3/c1-5-6-8-16-13-17-9-7-11-23-20(17)19(14-16)27-18-10-12-24(15-18,21(25)26)22(2,3)4/h7,9,11,13-14,18H,5-6,8,10,12,15H2,1-4H3/p+1/t18-,24?/m1/s1
InChIKeyQZWBCXTZJZTMQF-QFADGXAASA-O
XLogP5.02
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[5-[4-(6-butylquinolin-8-yl)oxypiperidin-1-yl]pentyl]carbamic acid
CID 66921929
N-tert-butyl-4-[4-(6-butylquinolin-8-yl)oxypiperidin-1-yl]butanamide
CID 25263959
N-[3-[4-(6-butylquinolin-8-yl)oxypiperidin-1-yl]propyl]propanamide
CID 25265646
N-[3-[4-(6-butylquinolin-8-yl)oxypiperidin-1-yl]propyl]-2-methylpropanamide
CID 25265214
6-butyl-8-[1-(2-tert-butylsulfonylethyl)piperidin-4-yl]oxyquinoline;dihydrochloride
CID 131728650
N-tert-butyl-4-[[4-(6-butylquinolin-8-yl)oxypiperidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 25264924
1-[4-[2-[4-(6-butylquinolin-8-yl)oxypiperidin-1-yl]ethyl]piperidin-1-yl]propan-1-one;hydrochloride
CID 131739801
2-methylpropyl 4-(6-hexylquinolin-8-yl)oxypiperidine-1-carboxylate
CID 68732155
N-[2-[4-(6-butylquinolin-8-yl)oxypiperidin-1-yl]ethyl]cyclohexanecarboxamide
CID 25265356
6-(2-phenylethyl)-8-piperidin-4-yloxyquinoline
CID 68788537
6-butylquinolin-8-ol
CID 130033187
[6-(3-hydroxypropyl)quinolin-8-yl]methyl N-tert-butyl-N-cyclopropylcarbamate
CID 90858926

Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butyl-3-(6-butylquinolin-8-yl)oxypyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (3R)-1-tert-butyl-3-(6-butylquinolin-8-yl)oxypyrrolidin-1-ium-1-carboxylic acid (CID 68729880) is (3R)-1-tert-butyl-3-(6-butylquinolin-8-yl)oxypyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (3R)-1-tert-butyl-3-(6-butylquinolin-8-yl)oxypyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (3R)-1-tert-butyl-3-(6-butylquinolin-8-yl)oxypyrrolidin-1-ium-1-carboxylic acid is CCCCc1cc(O[C@@H]2CC[N+](C(=O)O)(C(C)(C)C)C2)c2ncccc2c1.
What is the InChIKey of (3R)-1-tert-butyl-3-(6-butylquinolin-8-yl)oxypyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is QZWBCXTZJZTMQF-QFADGXAASA-O. The full InChI is InChI=1S/C22H30N2O3/c1-5-6-8-16-13-17-9-7-11-23-20(17)19(14-16)27-18-10-12-24(15-18,21(25)26)22(2,3)4/h7,9,11,13-14,18H,5-6,8,10,12,15H2,1-4H3/p+1/t18-,24?/m1/s1.
What are the key properties of (3R)-1-tert-butyl-3-(6-butylquinolin-8-yl)oxypyrrolidin-1-ium-1-carboxylic acid?
(3R)-1-tert-butyl-3-(6-butylquinolin-8-yl)oxypyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 371.50 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-tert-butyl-3-(6-butylquinolin-8-yl)oxypyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 68729880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).