1-tert-butylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylic acid

C16H21NO3 — CID 90970065

IUPAC1-tert-butylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylic acid
SMILESCC(C)(C)C1OC2(CCN(C(=O)O)C2)c2ccccc21
InChIInChI=1S/C16H21NO3/c1-15(2,3)13-11-6-4-5-7-12(11)16(20-13)8-9-17(10-16)14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)
InChIKeyHTJFQMIVGTYHKS-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.38
Rot. Bonds

About 1-tert-butylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylic acid

1-tert-butylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylic acid (PubChem CID 90970065) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-tert-butylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylic acid.

Molecular Properties

Compound Name1-tert-butylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylic acid
PubChem CID90970065
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-tert-butylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylic acid
SMILESCC(C)(C)C1OC2(CCN(C(=O)O)C2)c2ccccc21
InChIInChI=1S/C16H21NO3/c1-15(2,3)13-11-6-4-5-7-12(11)16(20-13)8-9-17(10-16)14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)
InChIKeyHTJFQMIVGTYHKS-UHFFFAOYSA-N
XLogP3.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 91666200
1-N,1-N,1-N',1-N'-tetramethylspiro[1H-2-benzofuran-3,4'-piperidine]-1,1'-dicarboxamide
CID 118739574
(8R)-8-(tert-butylsulfinylamino)spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylic acid
CID 146485416
ethyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 69265121
5-methoxy-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carboxylic acid
CID 141133258
4-tert-butyl-6-chloro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid
CID 91405643
(2R)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]morpholine-4-carboxylic acid
CID 68600600
1'-(furan-3-carbonyl)-N,N-dimethylspiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 118739576
1'-benzyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]
CID 24781900
2-tert-butyl-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 67402456
N,N-dimethyl-1'-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 131680042
1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid
CID 117484282

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylic acid?
The IUPAC name of 1-tert-butylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylic acid (CID 90970065) is 1-tert-butylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylic acid.
What is the SMILES notation for 1-tert-butylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylic acid?
The canonical SMILES for 1-tert-butylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylic acid is CC(C)(C)C1OC2(CCN(C(=O)O)C2)c2ccccc21.
What is the InChIKey of 1-tert-butylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylic acid?
The InChIKey is HTJFQMIVGTYHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-15(2,3)13-11-6-4-5-7-12(11)16(20-13)8-9-17(10-16)14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 1-tert-butylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylic acid?
1-tert-butylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 3.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxylic acid is sourced from PubChem (CID 90970065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).