(3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid

C20H20BrNO5 — CID 156766662

IUPAC(3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
SMILESO=C(OCc1ccccc1)[C@H]1C[C@H](Cc2cccc(Br)c2)C(O)N1C(=O)O
InChIInChI=1S/C20H20BrNO5/c21-16-8-4-7-14(10-16)9-15-11-17(22(18(15)23)20(25)26)19(24)27-12-13-5-2-1-3-6-13/h1-8,10,15,17-18,23H,9,11-12H2,(H,25,26)/t15-,17+,18?/m0/s1
InChIKeyYOMITCNCXIPJMF-CTDRKSARSA-N
MW434.29 g/mol
LogP3.42
Rot. Bonds5

About (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid

(3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid (PubChem CID 156766662) has the molecular formula C20H20BrNO5 and a molecular weight of 434.29 g/mol. Its IUPAC name is (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
PubChem CID156766662
Molecular FormulaC20H20BrNO5
Molecular Weight434.29 g/mol
Exact Mass433.05
IUPAC Name(3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
SMILESO=C(OCc1ccccc1)[C@H]1C[C@H](Cc2cccc(Br)c2)C(O)N1C(=O)O
InChIInChI=1S/C20H20BrNO5/c21-16-8-4-7-14(10-16)9-15-11-17(22(18(15)23)20(25)26)19(24)27-12-13-5-2-1-3-6-13/h1-8,10,15,17-18,23H,9,11-12H2,(H,25,26)/t15-,17+,18?/m0/s1
InChIKeyYOMITCNCXIPJMF-CTDRKSARSA-N
XLogP3.42
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
(2R,4S)-4-benzyl-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766680
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
benzyl 4-(3-bromophenyl)-3-oxobutanoate
CID 11566421
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 66870327

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid (CID 156766662) is (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid is O=C(OCc1ccccc1)[C@H]1C[C@H](Cc2cccc(Br)c2)C(O)N1C(=O)O.
What is the InChIKey of (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?
The InChIKey is YOMITCNCXIPJMF-CTDRKSARSA-N. The full InChI is InChI=1S/C20H20BrNO5/c21-16-8-4-7-14(10-16)9-15-11-17(22(18(15)23)20(25)26)19(24)27-12-13-5-2-1-3-6-13/h1-8,10,15,17-18,23H,9,11-12H2,(H,25,26)/t15-,17+,18?/m0/s1.
What are the key properties of (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?
(3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid has a molecular weight of 434.29 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 156766662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).