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

C15H26N2O3S — CID 163922017

IUPACtert-butyl (2S)-4-methyl-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate
SMILESCC1C[C@@H](C(=O)N2CCSCC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26N2O3S/c1-11-9-12(13(18)16-5-7-21-8-6-16)17(10-11)14(19)20-15(2,3)4/h11-12H,5-10H2,1-4H3/t11?,12-/m0/s1
InChIKeyRBFBICWCIFICPH-KIYNQFGBSA-N
MW314.45 g/mol
LogP2.21
Rot. Bonds1

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

tert-butyl (2S)-4-methyl-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 163922017) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-methyl-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate
PubChem CID163922017
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Nametert-butyl (2S)-4-methyl-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate
SMILESCC1C[C@@H](C(=O)N2CCSCC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26N2O3S/c1-11-9-12(13(18)16-5-7-21-8-6-16)17(10-11)14(19)20-15(2,3)4/h11-12H,5-10H2,1-4H3/t11?,12-/m0/s1
InChIKeyRBFBICWCIFICPH-KIYNQFGBSA-N
XLogP2.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,4S)-2-(1,4-dithia-8-azaspiro[4.5]decane-8-carbonyl)-4-fluoropyrrolidine-1-carboxylate
CID 52180919
(2S,4S)-tert-Butyl 2-(dimethylcarbamoyl)-4-mercaptopyrrolidine-1-carboxylate
CID 10858695
4-(t-Butoxycarbonyl)-3-(pyrrolidine-1-carbonyl)thiomorpholine
CID 15730145
Tert-butyl 4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 22029115
tert-butyl (2S,4S)-4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507966
(2S,4S)-4-Acetylsulfanyl-2-(piperidine-1-carbonyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 86585071
tert-Butyl 4-[(1S)-1-azido-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate
CID 86592639
tert-Butyl 4-[(1S)-1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate
CID 86759971
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-methylpropylsulfanyl)pyrrolidine-1-carboxylate
CID 87142905
Tert-butyl 2-[cyano(cyclopropyl)carbamoyl]-4-(2-methylpropylsulfanyl)pyrrolidine-1-carboxylate
CID 91542164
Tert-butyl 4-acetylsulfanyl-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 91546993
Tert-butyl 3-(1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate
CID 140079179

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-methyl-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-methyl-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate (CID 163922017) is tert-butyl (2S)-4-methyl-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-methyl-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-methyl-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate is CC1C[C@@H](C(=O)N2CCSCC2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-4-methyl-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is RBFBICWCIFICPH-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-11-9-12(13(18)16-5-7-21-8-6-16)17(10-11)14(19)20-15(2,3)4/h11-12H,5-10H2,1-4H3/t11?,12-/m0/s1.
What are the key properties of tert-butyl (2S)-4-methyl-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-4-methyl-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 314.45 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methyl-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 163922017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).