tert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate

C23H28N2O3S — CID 5172975

IUPACtert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate
SMILESCOc1ccc(-c2ccccc2)cc1NC(=S)N1CCCC1C(=O)OC(C)(C)C
InChIInChI=1S/C23H28N2O3S/c1-23(2,3)28-21(26)19-11-8-14-25(19)22(29)24-18-15-17(12-13-20(18)27-4)16-9-6-5-7-10-16/h5-7,9-10,12-13,15,19H,8,11,14H2,1-4H3,(H,24,29)
InChIKeyLPFQSBXNPJPZLL-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.87
Rot. Bonds4

About tert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate

tert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate (PubChem CID 5172975) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is tert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate
PubChem CID5172975
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Nametert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate
SMILESCOc1ccc(-c2ccccc2)cc1NC(=S)N1CCCC1C(=O)OC(C)(C)C
InChIInChI=1S/C23H28N2O3S/c1-23(2,3)28-21(26)19-11-8-14-25(19)22(29)24-18-15-17(12-13-20(18)27-4)16-9-6-5-7-10-16/h5-7,9-10,12-13,15,19H,8,11,14H2,1-4H3,(H,24,29)
InChIKeyLPFQSBXNPJPZLL-UHFFFAOYSA-N
XLogP4.87
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate 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

(2S)-N-(2-methoxy-5-phenylphenyl)-2-methylpyrrolidine-1-carboxamide
CID 125162998
tert-butyl (2R)-2-[(2-methoxy-5-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 41373974
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 10671409
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl 1-(phenylcarbamoyl)piperidine-2-carboxylate
CID 173109940
4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid
CID 132962116
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
methyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate
CID 112809208
tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 80998275
tert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate
CID 55654774

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate (CID 5172975) is tert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate is COc1ccc(-c2ccccc2)cc1NC(=S)N1CCCC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate?
The InChIKey is LPFQSBXNPJPZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-23(2,3)28-21(26)19-11-8-14-25(19)22(29)24-18-15-17(12-13-20(18)27-4)16-9-6-5-7-10-16/h5-7,9-10,12-13,15,19H,8,11,14H2,1-4H3,(H,24,29).
What are the key properties of tert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate?
tert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate has a molecular weight of 412.56 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 5172975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).