1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid

C17H25NO3 — CID 43442010

IUPAC1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(OCCN2CCCC2C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-17(2,3)13-6-8-14(9-7-13)21-12-11-18-10-4-5-15(18)16(19)20/h6-9,15H,4-5,10-12H2,1-3H3,(H,19,20)
InChIKeyNIANXLKUAOBNBT-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.91
Rot. Bonds5

About 1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid

1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 43442010) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
PubChem CID43442010
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(OCCN2CCCC2C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-17(2,3)13-6-8-14(9-7-13)21-12-11-18-10-4-5-15(18)16(19)20/h6-9,15H,4-5,10-12H2,1-3H3,(H,19,20)
InChIKeyNIANXLKUAOBNBT-UHFFFAOYSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
1-[3-(4-butoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 82183436
(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 167816033
(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049033
1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]piperidine-2-carboxylic acid
CID 82224165
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
1-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908675
1-(5-phenoxypentyl)piperidine-2-carboxylic acid
CID 122040490
1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid
CID 64563566
1-[2-(4-ethoxyphenoxy)ethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134031605
1-[3-(4-carbamoylphenoxy)propyl]piperidine-2-carboxylic acid
CID 122562043
1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43441878

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid (CID 43442010) is 1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid is CC(C)(C)c1ccc(OCCN2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NIANXLKUAOBNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)13-6-8-14(9-7-13)21-12-11-18-10-4-5-15(18)16(19)20/h6-9,15H,4-5,10-12H2,1-3H3,(H,19,20).
What are the key properties of 1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid?
1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43442010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).