(2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid

C11H19NO3S — CID 28777898

IUPAC(2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)SCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H19NO3S/c1-11(2,3)16-7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyDDVSPBRBRFASJB-QMMMGPOBSA-N
MW245.34 g/mol
LogP1.59
Rot. Bonds3

About (2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 28777898) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is (2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid
PubChem CID28777898
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name(2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)SCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H19NO3S/c1-11(2,3)16-7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyDDVSPBRBRFASJB-QMMMGPOBSA-N
XLogP1.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 43209800
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 10861156
2-tert-butylsulfanyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 61176844
1-(2-methoxyacetyl)pyrrolidine-2-carboxylic acid
CID 16773864
(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 68940110
1-(2-methyl-2-pyrrolidin-1-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 82042127
1-(3-oxopentanoyl)pyrrolidine-2-carboxylic acid
CID 59676020
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993
(2S,4R)-1-(2-tert-butylsulfanylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28778378
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
(2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 78921993

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid (CID 28777898) is (2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid is CC(C)(C)SCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DDVSPBRBRFASJB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-11(2,3)16-7-9(13)12-6-4-5-8(12)10(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 245.34 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 28777898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).