tert-butyl 3-hydroxy-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]pyrrolidine-1-carboxylate

C14H26N2O5S — CID 126832989

IUPACtert-butyl 3-hydroxy-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCON(C)C(=O)CSCC1(O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26N2O5S/c1-13(2,3)21-12(18)16-7-6-14(19,9-16)10-22-8-11(17)15(4)20-5/h19H,6-10H2,1-5H3
InChIKeyXZKBWTAHANJHAA-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.11
Rot. Bonds5

About tert-butyl 3-hydroxy-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]pyrrolidine-1-carboxylate

tert-butyl 3-hydroxy-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 126832989) has the molecular formula C14H26N2O5S and a molecular weight of 334.44 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]pyrrolidine-1-carboxylate
PubChem CID126832989
Molecular FormulaC14H26N2O5S
Molecular Weight334.44 g/mol
Exact Mass334.16
IUPAC Nametert-butyl 3-hydroxy-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCON(C)C(=O)CSCC1(O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26N2O5S/c1-13(2,3)21-12(18)16-7-6-14(19,9-16)10-22-8-11(17)15(4)20-5/h19H,6-10H2,1-5H3
InChIKeyXZKBWTAHANJHAA-UHFFFAOYSA-N
XLogP1.11
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(aminooxymethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 105490874
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl 4-(cyclopropylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 177053161
tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 97172659
tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 126847748
tert-butyl 4-hydroxy-4-(nitrosomethyl)piperidine-1-carboxylate
CID 142979907
tert-butyl 4-(2,2-difluoroethyl)-4-hydroxypiperidine-1-carboxylate
CID 170341437
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 4-hydroxy-4-[[methyl(2-methylpropyl)amino]methyl]piperidine-1-carboxylate
CID 67650801
tert-butyl 4-hydroxy-4-[(3-methoxyazetidin-1-yl)methyl]piperidine-1-carboxylate
CID 126847314
tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol
CID 156848744
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]pyrrolidine-1-carboxylate (CID 126832989) is tert-butyl 3-hydroxy-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]pyrrolidine-1-carboxylate is CON(C)C(=O)CSCC1(O)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-hydroxy-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is XZKBWTAHANJHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5S/c1-13(2,3)21-12(18)16-7-6-14(19,9-16)10-22-8-11(17)15(4)20-5/h19H,6-10H2,1-5H3.
What are the key properties of tert-butyl 3-hydroxy-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-hydroxy-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126832989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).