1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxylic acid

C14H16BrNO2 — CID 114081164

IUPAC1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C1CCc2c(Br)cccc21
InChIInChI=1S/C14H16BrNO2/c15-11-4-1-3-10-9(11)6-7-12(10)16-8-2-5-13(16)14(17)18/h1,3-4,12-13H,2,5-8H2,(H,17,18)
InChIKeyCVMICSLXAWIHMH-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.99
Rot. Bonds2

About 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxylic acid

1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxylic acid (PubChem CID 114081164) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxylic acid
PubChem CID114081164
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C1CCc2c(Br)cccc21
InChIInChI=1S/C14H16BrNO2/c15-11-4-1-3-10-9(11)6-7-12(10)16-8-2-5-13(16)14(17)18/h1,3-4,12-13H,2,5-8H2,(H,17,18)
InChIKeyCVMICSLXAWIHMH-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid
CID 65056165
1-[1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidin-2-yl]-N-methylmethanamine
CID 114080943
1-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpiperidine
CID 169410282
1-(2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxamide
CID 175823470
4-bromo-1-hydroxy-2,3-dihydroindole-2-carboxylic acid
CID 174655136
(6R,7aS)-2-[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 99797440
1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-2-carboxylic acid
CID 113315455
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 134279503
(2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 104939537
1,4-dibromo-2,3-dihydro-1H-indene
CID 63272450
1-(8-bromoquinolin-2-yl)pyrrolidine-2-carboxylic acid
CID 122058851
(2R)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 170899024

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxylic acid (CID 114081164) is 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C1CCc2c(Br)cccc21.
What is the InChIKey of 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is CVMICSLXAWIHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c15-11-4-1-3-10-9(11)6-7-12(10)16-8-2-5-13(16)14(17)18/h1,3-4,12-13H,2,5-8H2,(H,17,18).
What are the key properties of 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxylic acid?
1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 310.19 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114081164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).