2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-sulfanylacetic acid

C11H19NO4S — CID 123394369

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-sulfanylacetic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(S)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-11(2,3)16-10(15)12-6-4-5-7(12)8(17)9(13)14/h7-8,17H,4-6H2,1-3H3,(H,13,14)
InChIKeyHDAFYRBIRUYEMD-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.77
Rot. Bonds2

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-sulfanylacetic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-sulfanylacetic acid (PubChem CID 123394369) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-sulfanylacetic acid
PubChem CID123394369
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-sulfanylacetic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(S)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-11(2,3)16-10(15)12-6-4-5-7(12)8(17)9(13)14/h7-8,17H,4-6H2,1-3H3,(H,13,14)
InChIKeyHDAFYRBIRUYEMD-UHFFFAOYSA-N
XLogP1.77
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(S)-2-(1-BOC-2-pyrrolidinyl)acetic acid
CID 688605
tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 11075654
2-{1-[(Tert-butoxy)carbonyl]pyrrolidin-2-yl}acetic acid
CID 4018357
2-((2R)-1-((tert-butoxy)carbonyl)pyrrolidin-2-yl)acetic acid
CID 688606
tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 12990562
tert-Butyl 2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 13425758
2-{1-[(Tert-butoxy)carbonyl]pyrrolidin-2-yl}propanoic acid
CID 23091729
2-[(2R,4S)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidin-2-yl]acetic acid
CID 58778726
2-{1-[(Tert-butoxy)carbonyl]pyrrolidin-2-yl}-2-methylpropanoic acid
CID 67850461
2-[(2R,4R)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidin-2-yl]acetic acid
CID 137951953
2-[(2R)-1-Tert-butoxycarbonyl-4,4-difluoro-pyrrolidin-2-YL]acetic acid
CID 86704457
2-(1-(Tert-butoxycarbonyl)-4,4-difluoropyrrolidin-2-yl)acetic acid
CID 89853164

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-sulfanylacetic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-sulfanylacetic acid (CID 123394369) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-sulfanylacetic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-sulfanylacetic acid is CC(C)(C)OC(=O)N1CCCC1C(S)C(=O)O.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-sulfanylacetic acid?
The InChIKey is HDAFYRBIRUYEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-11(2,3)16-10(15)12-6-4-5-7(12)8(17)9(13)14/h7-8,17H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-sulfanylacetic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-sulfanylacetic acid has a molecular weight of 261.34 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-sulfanylacetic acid is sourced from PubChem (CID 123394369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).