tert-butyl (2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate

C14H24N2O3S — CID 141282436

IUPACtert-butyl (2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCSCC1
InChIInChI=1S/C14H24N2O3S/c1-14(2,3)19-13(18)16-6-4-5-11(16)12(17)15-7-9-20-10-8-15/h11H,4-10H2,1-3H3/t11-/m0/s1
InChIKeyBDNRSXAGIPVUOA-NSHDSACASA-N
MW300.42 g/mol
LogP1.96
Rot. Bonds1

About tert-butyl (2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 141282436) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate
PubChem CID141282436
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Nametert-butyl (2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCSCC1
InChIInChI=1S/C14H24N2O3S/c1-14(2,3)19-13(18)16-6-4-5-11(16)12(17)15-7-9-20-10-8-15/h11H,4-10H2,1-3H3/t11-/m0/s1
InChIKeyBDNRSXAGIPVUOA-NSHDSACASA-N
XLogP1.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl (1S,4S)-3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 10911351
Tert-butyl 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopentan-2-yl]piperazine-1-carboxylate
CID 72111858
(R)-2-(4-fluoro-piperidine-1-carbonyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 69996021
Tert-butyl 2-(4-fluoropiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 69996025
tert-butyl (2S,4S)-2-(1,4-dithia-8-azaspiro[4.5]decane-8-carbonyl)-4-fluoropyrrolidine-1-carboxylate
CID 52180919
Tert-butyl 4-(4-methylpiperazine-1-carbonyl)-1,3-thiazolidine-3-carboxylate
CID 53562574
Tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 10220216
(2S,4S)-tert-Butyl 2-(dimethylcarbamoyl)-4-mercaptopyrrolidine-1-carboxylate
CID 10858695
S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate
CID 12968644
4-(t-Butoxycarbonyl)-3-(pyrrolidine-1-carbonyl)thiomorpholine
CID 15730145
tert-butyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 15885491
Tert-butyl (2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 21936052

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate (CID 141282436) is tert-butyl (2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCSCC1.
What is the InChIKey of tert-butyl (2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is BDNRSXAGIPVUOA-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-14(2,3)19-13(18)16-6-4-5-11(16)12(17)15-7-9-20-10-8-15/h11H,4-10H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 300.42 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 141282436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).