CID 165367240

C18H26NO4S+ — CID 165367240

IUPAC—
SMILESCC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1/C(O)=C/[S+](C)(C)=O
InChIInChI=1S/C18H25NO4S/c1-4-15-10-19(11-16(15)17(20)13-24(2,3)22)18(21)23-12-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3/p+1/t15-,16+/m1/s1
InChIKeyJBSDYKUHAKGYCH-CVEARBPZSA-O
MW352.48 g/mol
LogP3.44
Rot. Bonds5

About CID 165367240

CID 165367240 (PubChem CID 165367240) has the molecular formula C18H26NO4S+ and a molecular weight of 352.48 g/mol.

Molecular Properties

Compound NameCID 165367240
PubChem CID165367240
Molecular FormulaC18H26NO4S+
Molecular Weight352.48 g/mol
Exact Mass352.16
IUPAC Name—
SMILESCC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1/C(O)=C/[S+](C)(C)=O
InChIInChI=1S/C18H25NO4S/c1-4-15-10-19(11-16(15)17(20)13-24(2,3)22)18(21)23-12-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3/p+1/t15-,16+/m1/s1
InChIKeyJBSDYKUHAKGYCH-CVEARBPZSA-O
XLogP3.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
CID 140847052
CID 140847052
benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate
CID 125483175
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate
CID 169014004
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284680
(3R,4S)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 170901087
(3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67126561
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693

Frequently Asked Questions

What is the IUPAC name of CID 165367240?
The IUPAC name of CID 165367240 (CID 165367240) is not available.
What is the SMILES notation for CID 165367240?
The canonical SMILES for CID 165367240 is CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1/C(O)=C/[S+](C)(C)=O.
What is the InChIKey of CID 165367240?
The InChIKey is JBSDYKUHAKGYCH-CVEARBPZSA-O. The full InChI is InChI=1S/C18H25NO4S/c1-4-15-10-19(11-16(15)17(20)13-24(2,3)22)18(21)23-12-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3/p+1/t15-,16+/m1/s1.
What are the key properties of CID 165367240?
CID 165367240 has a molecular weight of 352.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165367240 is sourced from PubChem (CID 165367240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).