(3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid

C22H24Br2N2O4 — CID 68969877

IUPAC(3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNCC1c1cccc(Br)c1.O=C(O)[C@H]1CNC[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/2C11H12BrNO2/c12-8-3-1-7(2-4-8)9-5-13-6-10(9)11(14)15;12-8-3-1-2-7(4-8)9-5-13-6-10(9)11(14)15/h2*1-4,9-10,13H,5-6H2,(H,14,15)/t9-,10+;/m1./s1
InChIKeyVLNWAJRKSMUBBL-UXQCFNEQSA-N
MW540.25 g/mol
LogP3.67
Rot. Bonds4

About (3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 68969877) has the molecular formula C22H24Br2N2O4 and a molecular weight of 540.25 g/mol. Its IUPAC name is (3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid
PubChem CID68969877
Molecular FormulaC22H24Br2N2O4
Molecular Weight540.25 g/mol
Exact Mass538.01
IUPAC Name(3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNCC1c1cccc(Br)c1.O=C(O)[C@H]1CNC[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/2C11H12BrNO2/c12-8-3-1-7(2-4-8)9-5-13-6-10(9)11(14)15;12-8-3-1-2-7(4-8)9-5-13-6-10(9)11(14)15/h2*1-4,9-10,13H,5-6H2,(H,14,15)/t9-,10+;/m1./s1
InChIKeyVLNWAJRKSMUBBL-UXQCFNEQSA-N
XLogP3.67
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.25
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53398064
4-(3-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 53398348
(3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 2762108
(3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762183
(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762171
(3R,4R)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 7145905
(3R,4S)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 56972006
(3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 56972023
4-(3-bromophenyl)thiolane-3-carboxylic acid
CID 84814033
4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid
CID 134694800
(3R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
CID 46839530
(3R,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 7145970

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid (CID 68969877) is (3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNCC1c1cccc(Br)c1.O=C(O)[C@H]1CNC[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VLNWAJRKSMUBBL-UXQCFNEQSA-N. The full InChI is InChI=1S/2C11H12BrNO2/c12-8-3-1-7(2-4-8)9-5-13-6-10(9)11(14)15;12-8-3-1-2-7(4-8)9-5-13-6-10(9)11(14)15/h2*1-4,9-10,13H,5-6H2,(H,14,15)/t9-,10+;/m1./s1.
What are the key properties of (3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 540.25 g/mol, XLogP of 3.67, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68969877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).