(2S,4S)-4-[(4-cyclohexylphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid

C18H25NO2S — CID 68543958

IUPAC(2S,4S)-4-[(4-cyclohexylphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](SCc2ccc(C3CCCCC3)cc2)CN1
InChIInChI=1S/C18H25NO2S/c20-18(21)17-10-16(11-19-17)22-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h6-9,14,16-17,19H,1-5,10-12H2,(H,20,21)/t16-,17-/m0/s1
InChIKeyPBSANNVANDVMNS-IRXDYDNUSA-N
MW319.47 g/mol
LogP3.78
Rot. Bonds5

About (2S,4S)-4-[(4-cyclohexylphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[(4-cyclohexylphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid (PubChem CID 68543958) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is (2S,4S)-4-[(4-cyclohexylphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(4-cyclohexylphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
PubChem CID68543958
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Name(2S,4S)-4-[(4-cyclohexylphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](SCc2ccc(C3CCCCC3)cc2)CN1
InChIInChI=1S/C18H25NO2S/c20-18(21)17-10-16(11-19-17)22-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h6-9,14,16-17,19H,1-5,10-12H2,(H,20,21)/t16-,17-/m0/s1
InChIKeyPBSANNVANDVMNS-IRXDYDNUSA-N
XLogP3.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(4-cyclohexylphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(4-cyclohexylphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid (CID 68543958) is (2S,4S)-4-[(4-cyclohexylphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(4-cyclohexylphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(4-cyclohexylphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](SCc2ccc(C3CCCCC3)cc2)CN1.
What is the InChIKey of (2S,4S)-4-[(4-cyclohexylphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PBSANNVANDVMNS-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H25NO2S/c20-18(21)17-10-16(11-19-17)22-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h6-9,14,16-17,19H,1-5,10-12H2,(H,20,21)/t16-,17-/m0/s1.
What are the key properties of (2S,4S)-4-[(4-cyclohexylphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(4-cyclohexylphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid has a molecular weight of 319.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(4-cyclohexylphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68543958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).