tert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate

C16H30N2O4S — CID 126829237

IUPACtert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC1CN(C[C@H]2CCCN2C(=O)OC(C)(C)C)CCS(=O)(=O)C1
InChIInChI=1S/C16H30N2O4S/c1-13-10-17(8-9-23(20,21)12-13)11-14-6-5-7-18(14)15(19)22-16(2,3)4/h13-14H,5-12H2,1-4H3/t13?,14-/m1/s1
InChIKeyNFQLMADEKDQCEG-ARLHGKGLSA-N
MW346.49 g/mol
LogP1.75
Rot. Bonds2

About tert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 126829237) has the molecular formula C16H30N2O4S and a molecular weight of 346.49 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID126829237
Molecular FormulaC16H30N2O4S
Molecular Weight346.49 g/mol
Exact Mass346.19
IUPAC Nametert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC1CN(C[C@H]2CCCN2C(=O)OC(C)(C)C)CCS(=O)(=O)C1
InChIInChI=1S/C16H30N2O4S/c1-13-10-17(8-9-23(20,21)12-13)11-14-6-5-7-18(14)15(19)22-16(2,3)4/h13-14H,5-12H2,1-4H3/t13?,14-/m1/s1
InChIKeyNFQLMADEKDQCEG-ARLHGKGLSA-N
XLogP1.75
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[[3-(aminomethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 66940498
tert-butyl (2R)-2-[[(3R)-3-acetamidopiperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 124734232
tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 106636999
tert-butyl (3S)-3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 135240387
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 84810505
tert-butyl 2-[[(1-methylpyrrolidin-3-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 103748317
tert-butyl (2R)-2-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
CID 168701467
tert-butyl (2S)-2-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 129403343

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate (CID 126829237) is tert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate is CC1CN(C[C@H]2CCCN2C(=O)OC(C)(C)C)CCS(=O)(=O)C1.
What is the InChIKey of tert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is NFQLMADEKDQCEG-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H30N2O4S/c1-13-10-17(8-9-23(20,21)12-13)11-14-6-5-7-18(14)15(19)22-16(2,3)4/h13-14H,5-12H2,1-4H3/t13?,14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 346.49 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126829237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).