tert-butyl 3-[(4-ethylphenyl)-sulfinooxymethyl]pyrrolidine-1-carboxylate

C18H27NO5S — CID 174865805

IUPACtert-butyl 3-[(4-ethylphenyl)-sulfinooxymethyl]pyrrolidine-1-carboxylate
SMILESCCc1ccc(C(OS(=O)O)C2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H27NO5S/c1-5-13-6-8-14(9-7-13)16(24-25(21)22)15-10-11-19(12-15)17(20)23-18(2,3)4/h6-9,15-16H,5,10-12H2,1-4H3,(H,21,22)
InChIKeyONWGASGQBFCNPA-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.70
Rot. Bonds5

About tert-butyl 3-[(4-ethylphenyl)-sulfinooxymethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(4-ethylphenyl)-sulfinooxymethyl]pyrrolidine-1-carboxylate (PubChem CID 174865805) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is tert-butyl 3-[(4-ethylphenyl)-sulfinooxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-ethylphenyl)-sulfinooxymethyl]pyrrolidine-1-carboxylate
PubChem CID174865805
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Nametert-butyl 3-[(4-ethylphenyl)-sulfinooxymethyl]pyrrolidine-1-carboxylate
SMILESCCc1ccc(C(OS(=O)O)C2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H27NO5S/c1-5-13-6-8-14(9-7-13)16(24-25(21)22)15-10-11-19(12-15)17(20)23-18(2,3)4/h6-9,15-16H,5,10-12H2,1-4H3,(H,21,22)
InChIKeyONWGASGQBFCNPA-UHFFFAOYSA-N
XLogP3.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(4-ethylphenyl)-sulfinooxymethyl]pyrrolidine-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 3-[2-amino-1-(4-ethylphenyl)ethyl]piperidine-1-carboxylate
CID 83973003
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 39961035
tert-butyl 3-[amino-(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 105422160
tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 170083391
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-[1-amino-2-(furan-3-yl)ethyl]pyrrolidine-1-carboxylate
CID 107092663
tert-butyl 3-[ethylamino-(6-methyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 107092382
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517
tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate
CID 66975114
tert-butyl 4-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 143382792
tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-ethylphenyl)-sulfinooxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-ethylphenyl)-sulfinooxymethyl]pyrrolidine-1-carboxylate (CID 174865805) is tert-butyl 3-[(4-ethylphenyl)-sulfinooxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-ethylphenyl)-sulfinooxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-ethylphenyl)-sulfinooxymethyl]pyrrolidine-1-carboxylate is CCc1ccc(C(OS(=O)O)C2CCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[(4-ethylphenyl)-sulfinooxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is ONWGASGQBFCNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-5-13-6-8-14(9-7-13)16(24-25(21)22)15-10-11-19(12-15)17(20)23-18(2,3)4/h6-9,15-16H,5,10-12H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl 3-[(4-ethylphenyl)-sulfinooxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(4-ethylphenyl)-sulfinooxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 369.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-ethylphenyl)-sulfinooxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 174865805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).