(2S)-1-phenylmethoxycarbonyl-4-(4-phenylsulfanylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid

C25H25NO4S — CID 70551656

IUPAC(2S)-1-phenylmethoxycarbonyl-4-(4-phenylsulfanylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(C2=CCC(Sc3ccccc3)C=C2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H25NO4S/c27-24(28)23-15-20(16-26(23)25(29)30-17-18-7-3-1-4-8-18)19-11-13-22(14-12-19)31-21-9-5-2-6-10-21/h1-13,20,22-23H,14-17H2,(H,27,28)/t20?,22?,23-/m0/s1
InChIKeyPJWBIYGHUBBXMD-SDVLMSEASA-N
MW435.55 g/mol
LogP5.15
Rot. Bonds6

About (2S)-1-phenylmethoxycarbonyl-4-(4-phenylsulfanylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid

(2S)-1-phenylmethoxycarbonyl-4-(4-phenylsulfanylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid (PubChem CID 70551656) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is (2S)-1-phenylmethoxycarbonyl-4-(4-phenylsulfanylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-phenylmethoxycarbonyl-4-(4-phenylsulfanylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid
PubChem CID70551656
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name(2S)-1-phenylmethoxycarbonyl-4-(4-phenylsulfanylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(C2=CCC(Sc3ccccc3)C=C2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H25NO4S/c27-24(28)23-15-20(16-26(23)25(29)30-17-18-7-3-1-4-8-18)19-11-13-22(14-12-19)31-21-9-5-2-6-10-21/h1-13,20,22-23H,14-17H2,(H,27,28)/t20?,22?,23-/m0/s1
InChIKeyPJWBIYGHUBBXMD-SDVLMSEASA-N
XLogP5.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70549964
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
(2S)-4-(furan-3-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70551253
(2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70550908
cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 126475877
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
CID 22802136
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146013325
(2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid
CID 70469193
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512

Frequently Asked Questions

What is the IUPAC name of (2S)-1-phenylmethoxycarbonyl-4-(4-phenylsulfanylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-phenylmethoxycarbonyl-4-(4-phenylsulfanylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid (CID 70551656) is (2S)-1-phenylmethoxycarbonyl-4-(4-phenylsulfanylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-phenylmethoxycarbonyl-4-(4-phenylsulfanylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-phenylmethoxycarbonyl-4-(4-phenylsulfanylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(C2=CCC(Sc3ccccc3)C=C2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-1-phenylmethoxycarbonyl-4-(4-phenylsulfanylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is PJWBIYGHUBBXMD-SDVLMSEASA-N. The full InChI is InChI=1S/C25H25NO4S/c27-24(28)23-15-20(16-26(23)25(29)30-17-18-7-3-1-4-8-18)19-11-13-22(14-12-19)31-21-9-5-2-6-10-21/h1-13,20,22-23H,14-17H2,(H,27,28)/t20?,22?,23-/m0/s1.
What are the key properties of (2S)-1-phenylmethoxycarbonyl-4-(4-phenylsulfanylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid?
(2S)-1-phenylmethoxycarbonyl-4-(4-phenylsulfanylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 435.55 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-phenylmethoxycarbonyl-4-(4-phenylsulfanylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70551656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).