tert-butyl (2S,3S)-2-chloro-3-hydroxy-3-pyrrolidin-1-ylpropanoate

C11H20ClNO3 — CID 142663030

IUPACtert-butyl (2S,3S)-2-chloro-3-hydroxy-3-pyrrolidin-1-ylpropanoate
SMILESCC(C)(C)OC(=O)[C@@H](Cl)[C@H](O)N1CCCC1
InChIInChI=1S/C11H20ClNO3/c1-11(2,3)16-10(15)8(12)9(14)13-6-4-5-7-13/h8-9,14H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyHNFXRZDPTZLLFL-IUCAKERBSA-N
MW249.74 g/mol
LogP1.35
Rot. Bonds3

About tert-butyl (2S,3S)-2-chloro-3-hydroxy-3-pyrrolidin-1-ylpropanoate

tert-butyl (2S,3S)-2-chloro-3-hydroxy-3-pyrrolidin-1-ylpropanoate (PubChem CID 142663030) has the molecular formula C11H20ClNO3 and a molecular weight of 249.74 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-chloro-3-hydroxy-3-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-chloro-3-hydroxy-3-pyrrolidin-1-ylpropanoate
PubChem CID142663030
Molecular FormulaC11H20ClNO3
Molecular Weight249.74 g/mol
Exact Mass249.11
IUPAC Nametert-butyl (2S,3S)-2-chloro-3-hydroxy-3-pyrrolidin-1-ylpropanoate
SMILESCC(C)(C)OC(=O)[C@@H](Cl)[C@H](O)N1CCCC1
InChIInChI=1S/C11H20ClNO3/c1-11(2,3)16-10(15)8(12)9(14)13-6-4-5-7-13/h8-9,14H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyHNFXRZDPTZLLFL-IUCAKERBSA-N
XLogP1.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-chloro-3-hydroxy-3-pyrrolidin-1-ylpropanoate?
The IUPAC name of tert-butyl (2S,3S)-2-chloro-3-hydroxy-3-pyrrolidin-1-ylpropanoate (CID 142663030) is tert-butyl (2S,3S)-2-chloro-3-hydroxy-3-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-chloro-3-hydroxy-3-pyrrolidin-1-ylpropanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-chloro-3-hydroxy-3-pyrrolidin-1-ylpropanoate is CC(C)(C)OC(=O)[C@@H](Cl)[C@H](O)N1CCCC1.
What is the InChIKey of tert-butyl (2S,3S)-2-chloro-3-hydroxy-3-pyrrolidin-1-ylpropanoate?
The InChIKey is HNFXRZDPTZLLFL-IUCAKERBSA-N. The full InChI is InChI=1S/C11H20ClNO3/c1-11(2,3)16-10(15)8(12)9(14)13-6-4-5-7-13/h8-9,14H,4-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-chloro-3-hydroxy-3-pyrrolidin-1-ylpropanoate?
tert-butyl (2S,3S)-2-chloro-3-hydroxy-3-pyrrolidin-1-ylpropanoate has a molecular weight of 249.74 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-chloro-3-hydroxy-3-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 142663030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).