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

C15H21NO4 — CID 596574

IUPAC1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)N1CCCC1C(=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)
InChIKeyOTQCEDSGNLCOQI-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.57
Rot. Bonds2

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

1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 596574) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID596574
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)N1CCCC1C(=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)
InChIKeyOTQCEDSGNLCOQI-UHFFFAOYSA-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

2-[(2,5-Dimethylfuran-3-yl)formamido]acetic acid
CID 1085174
1-(2,5-Dimethyl-furan-3-carbonyl)-pyrrolidine-2-carboxylic acid
CID 579189
2-[(5-tert-Butyl-2-methyl-furan-3-carbonyl)-amino]-3-phenyl-propionic acid
CID 596838
Cambridge id 7294040
CID 6603658
{2-[(5-tert-Butyl-2-methyl-furan-3-carbonyl)-amino]-acetylamino}-acetic acid
CID 645395
5-tert-Butyl-2-diethylaminomethyl-furan-3-carboxylic acid
CID 602533
5-tert-Butyl-2-[[(2,5-dimethyl-furan-3-carbonyl)-amino]-methyl]-furan-3-carboxylic acid
CID 607227
5-tert-Butyl-2-piperidin-1-ylmethyl-furan-3-carboxylic acid
CID 653638
2-[(5-tert-Butyl-2-methyl-furan-3-carbonyl)-amino]-4-methylsulfanyl-butyric acid
CID 656048
N-ethyl-N-({5-methyl-4-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)carbonyl]-2-furyl}methyl)ethanamine
CID 50979174
2-(Cyclopropylcarbonyl)-8-[(4,5-dimethyl-2-furyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56891705
8-(Cyclopropanecarbonyl)-2-[(4,5-dimethylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70771766

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid (CID 596574) is 1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid is Cc1oc(C(C)(C)C)cc1C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OTQCEDSGNLCOQI-UHFFFAOYSA-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).
What are the key properties of 1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid?
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 1-(5-tert-butyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 596574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).