(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid

C16H19NO4S — CID 22868582

IUPAC(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(=S)[C@]1(C(=O)O)c1ccccc1
InChIInChI=1S/C16H19NO4S/c1-15(2,3)21-14(20)17-10-9-12(22)16(17,13(18)19)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,18,19)/t16-/m0/s1
InChIKeyMAWFVHKAFYOYFQ-INIZCTEOSA-N
MW321.40 g/mol
LogP2.98
Rot. Bonds2

About (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid

(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid (PubChem CID 22868582) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid
PubChem CID22868582
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(=S)[C@]1(C(=O)O)c1ccccc1
InChIInChI=1S/C16H19NO4S/c1-15(2,3)21-14(20)17-10-9-12(22)16(17,13(18)19)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,18,19)/t16-/m0/s1
InChIKeyMAWFVHKAFYOYFQ-INIZCTEOSA-N
XLogP2.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-methyl-2-phenylpiperidine-1-carboxylate
CID 102345334
tert-butyl 2-methyl-2-phenylazepane-1-carboxylate
CID 135033621
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate
CID 86605055
tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate
CID 135390683
tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid
CID 126961989
2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
tert-butyl 3,3-dibenzylmorpholine-4-carboxylate
CID 70061037
tert-butyl 7-hydroxy-7-phenyl-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 134231147

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid (CID 22868582) is (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(=S)[C@]1(C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid?
The InChIKey is MAWFVHKAFYOYFQ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-15(2,3)21-14(20)17-10-9-12(22)16(17,13(18)19)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,18,19)/t16-/m0/s1.
What are the key properties of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid?
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22868582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).