tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C31H36N2O4S — CID 90869090

IUPACtert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCON(C)C(=O)C1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H36N2O4S/c1-30(2,3)37-29(35)33-22-26(21-27(33)28(34)32(4)36-5)38-31(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,26-27H,21-22H2,1-5H3
InChIKeyVALQXQNDOJEHDC-UHFFFAOYSA-N
MW532.71 g/mol
LogP6.11
Rot. Bonds7

About tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 90869090) has the molecular formula C31H36N2O4S and a molecular weight of 532.71 g/mol. Its IUPAC name is tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID90869090
Molecular FormulaC31H36N2O4S
Molecular Weight532.71 g/mol
Exact Mass532.24
IUPAC Nametert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCON(C)C(=O)C1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H36N2O4S/c1-30(2,3)37-29(35)33-22-26(21-27(33)28(34)32(4)36-5)38-31(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,26-27H,21-22H2,1-5H3
InChIKeyVALQXQNDOJEHDC-UHFFFAOYSA-N
XLogP6.11
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-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

tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 76822292
tert-butyl (2S,4R)-2-(methylsulfonyloxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11353416
tert-butyl (4R)-4-methoxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126608604
tert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 159785005
3-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099642
(2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid
CID 67754471
prop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 56600463
tert-butyl 2-[methoxy(methyl)carbamoyl]-5-phenylpyrrolidine-1-carboxylate
CID 87452303
methyl 1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate
CID 70003324
methyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate
CID 69431309
tert-butyl 2-[[[(2S,3S)-2-(4-tert-butylanilino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 67754267
1-O-benzyl 4-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 18342923

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 90869090) is tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is CON(C)C(=O)C1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is VALQXQNDOJEHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4S/c1-30(2,3)37-29(35)33-22-26(21-27(33)28(34)32(4)36-5)38-31(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,26-27H,21-22H2,1-5H3.
What are the key properties of tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 532.71 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90869090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).