(2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one

C8H16N2O2 — CID 44560823

IUPAC(2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@@H](O)[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C8H16N2O2/c1-6(11)7(9)8(12)10-4-2-3-5-10/h6-7,11H,2-5,9H2,1H3/t6-,7+/m1/s1
InChIKeyPVIKRKVTPIEUAJ-RQJHMYQMSA-N
MW172.23 g/mol
LogP-0.68
Rot. Bonds2

About (2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one

(2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 44560823) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one
PubChem CID44560823
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name(2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@@H](O)[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C8H16N2O2/c1-6(11)7(9)8(12)10-4-2-3-5-10/h6-7,11H,2-5,9H2,1H3/t6-,7+/m1/s1
InChIKeyPVIKRKVTPIEUAJ-RQJHMYQMSA-N
XLogP-0.68
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of (2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one (CID 44560823) is (2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one is C[C@@H](O)[C@H](N)C(=O)N1CCCC1.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is PVIKRKVTPIEUAJ-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-6(11)7(9)8(12)10-4-2-3-5-10/h6-7,11H,2-5,9H2,1H3/t6-,7+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one?
(2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 172.23 g/mol, XLogP of -0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 44560823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).