(2S)-1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid

C15H21NO4 — CID 672644

IUPAC(2S)-1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H21NO4/c1-9-10(8-12(20-9)15(2,3)4)13(17)16-7-5-6-11(16)14(18)19/h8,11H,5-7H2,1-4H3,(H,18,19)/t11-/m0/s1
InChIKeyOTQCEDSGNLCOQI-NSHDSACASA-N
MW279.34 g/mol
LogP2.57
Rot. Bonds2

About (2S)-1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 672644) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID672644
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H21NO4/c1-9-10(8-12(20-9)15(2,3)4)13(17)16-7-5-6-11(16)14(18)19/h8,11H,5-7H2,1-4H3,(H,18,19)/t11-/m0/s1
InChIKeyOTQCEDSGNLCOQI-NSHDSACASA-N
XLogP2.57
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(5-tert-butyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxylic acid
CID 99639521
1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 43629559
(2S)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylate
CID 7414507
1-(2,4,6-trimethylbenzoyl)pyrrolidine-2-carboxylic acid
CID 15324304
(2R)-1-(2,5-dimethylthiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 79034345
[1-(2,5-dimethylfuran-3-carbonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 42779978
1-(2,5-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 18072995
(2R)-1-(5-methyl-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 78993916
(2R)-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370736
(2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 110834780
ethyl 1-[8-(5-tert-butyl-2-methylfuran-3-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperidine-2-carboxylate
CID 67392867
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid (CID 672644) is (2S)-1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid is Cc1oc(C(C)(C)C)cc1C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OTQCEDSGNLCOQI-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NO4/c1-9-10(8-12(20-9)15(2,3)4)13(17)16-7-5-6-11(16)14(18)19/h8,11H,5-7H2,1-4H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 672644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).