4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid

C16H22ClNO2 — CID 102670024

IUPAC4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid
SMILESCC(C)(C)C1CCN(Cc2ccc(C(=O)O)cc2Cl)C1
InChIInChI=1S/C16H22ClNO2/c1-16(2,3)13-6-7-18(10-13)9-12-5-4-11(15(19)20)8-14(12)17/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,19,20)
InChIKeyFZFBNRFISBALOY-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.91
Rot. Bonds3

About 4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid

4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid (PubChem CID 102670024) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid
PubChem CID102670024
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid
SMILESCC(C)(C)C1CCN(Cc2ccc(C(=O)O)cc2Cl)C1
InChIInChI=1S/C16H22ClNO2/c1-16(2,3)13-6-7-18(10-13)9-12-5-4-11(15(19)20)8-14(12)17/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,19,20)
InChIKeyFZFBNRFISBALOY-UHFFFAOYSA-N
XLogP3.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 102669966
4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid
CID 113417943
3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 102669988
3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 102669952
3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594023
3-chloro-4-[(4,4-diethylpiperidin-1-yl)methyl]benzoic acid
CID 102669962
3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid
CID 166594026
4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95725305
3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594028
3-amino-4-[(4-tert-butylpiperidin-1-yl)methyl]benzamide
CID 62089139
3-chloro-4-(ethylaminomethyl)benzoic acid
CID 117219883
N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 102666341

Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid?
The IUPAC name of 4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid (CID 102670024) is 4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid?
The canonical SMILES for 4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid is CC(C)(C)C1CCN(Cc2ccc(C(=O)O)cc2Cl)C1.
What is the InChIKey of 4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid?
The InChIKey is FZFBNRFISBALOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-16(2,3)13-6-7-18(10-13)9-12-5-4-11(15(19)20)8-14(12)17/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,19,20).
What are the key properties of 4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid?
4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid has a molecular weight of 295.81 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid is sourced from PubChem (CID 102670024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).