2-tert-butyl-5-(2-prop-1-en-2-ylphenyl)pyrrolidine-1-carboxylic acid

C18H25NO2 — CID 174225995

IUPAC2-tert-butyl-5-(2-prop-1-en-2-ylphenyl)pyrrolidine-1-carboxylic acid
SMILESC=C(C)c1ccccc1C1CCC(C(C)(C)C)N1C(=O)O
InChIInChI=1S/C18H25NO2/c1-12(2)13-8-6-7-9-14(13)15-10-11-16(18(3,4)5)19(15)17(20)21/h6-9,15-16H,1,10-11H2,2-5H3,(H,20,21)
InChIKeyIPVVTQNSVLZEPX-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.95
Rot. Bonds2

About 2-tert-butyl-5-(2-prop-1-en-2-ylphenyl)pyrrolidine-1-carboxylic acid

2-tert-butyl-5-(2-prop-1-en-2-ylphenyl)pyrrolidine-1-carboxylic acid (PubChem CID 174225995) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-tert-butyl-5-(2-prop-1-en-2-ylphenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-(2-prop-1-en-2-ylphenyl)pyrrolidine-1-carboxylic acid
PubChem CID174225995
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-tert-butyl-5-(2-prop-1-en-2-ylphenyl)pyrrolidine-1-carboxylic acid
SMILESC=C(C)c1ccccc1C1CCC(C(C)(C)C)N1C(=O)O
InChIInChI=1S/C18H25NO2/c1-12(2)13-8-6-7-9-14(13)15-10-11-16(18(3,4)5)19(15)17(20)21/h6-9,15-16H,1,10-11H2,2-5H3,(H,20,21)
InChIKeyIPVVTQNSVLZEPX-UHFFFAOYSA-N
XLogP4.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methyl (5S)-2-benzhydryl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 3232785
1-Methyl-2-(2-methylphenyl)pyrrolidine
CID 12625601
(R)-N-Boc-2-phenylpyrrolidine
CID 24859471
Tert-butyl 4,4-dimethyl-2-(2-(trifluoromethyl)benzyl)pyrrolidine-1-carboxylate
CID 53383673
1-[2-(2,3-Dimethylphenyl)pyrrolidin-1-yl]ethanone
CID 118740665
Tert-butyl 2-phenylpyrrolidine-1-carboxylate
CID 3772557
1-(6-Phenyl-5-azaspiro[2.4]heptan-5-yl)ethanone
CID 5461761
1,3-Dihydro-2H-isoindole-2-carboxylic acid
CID 21899779
(2R)-2-phenylpiperidine-1-carboxylic acid
CID 121231485
Tert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 134960979
Tert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 134960982
2,2-Dimethyl-1-[2-(4-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 20895568

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(2-prop-1-en-2-ylphenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-5-(2-prop-1-en-2-ylphenyl)pyrrolidine-1-carboxylic acid (CID 174225995) is 2-tert-butyl-5-(2-prop-1-en-2-ylphenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-(2-prop-1-en-2-ylphenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-5-(2-prop-1-en-2-ylphenyl)pyrrolidine-1-carboxylic acid is C=C(C)c1ccccc1C1CCC(C(C)(C)C)N1C(=O)O.
What is the InChIKey of 2-tert-butyl-5-(2-prop-1-en-2-ylphenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is IPVVTQNSVLZEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-12(2)13-8-6-7-9-14(13)15-10-11-16(18(3,4)5)19(15)17(20)21/h6-9,15-16H,1,10-11H2,2-5H3,(H,20,21).
What are the key properties of 2-tert-butyl-5-(2-prop-1-en-2-ylphenyl)pyrrolidine-1-carboxylic acid?
2-tert-butyl-5-(2-prop-1-en-2-ylphenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 287.40 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2-prop-1-en-2-ylphenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174225995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).