(2S,4R)-1-acetyl-4-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylic acid

C12H19NO5 — CID 164665135

IUPAC(2S,4R)-1-acetyl-4-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@H](OC(=O)C(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C12H19NO5/c1-7(14)13-6-8(5-9(13)10(15)16)18-11(17)12(2,3)4/h8-9H,5-6H2,1-4H3,(H,15,16)/t8-,9+/m1/s1
InChIKeyKAIPOQGQKYTRMX-BDAKNGLRSA-N
MW257.29 g/mol
LogP0.65
Rot. Bonds2

About (2S,4R)-1-acetyl-4-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylic acid

(2S,4R)-1-acetyl-4-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylic acid (PubChem CID 164665135) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylic acid
PubChem CID164665135
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(2S,4R)-1-acetyl-4-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@H](OC(=O)C(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C12H19NO5/c1-7(14)13-6-8(5-9(13)10(15)16)18-11(17)12(2,3)4/h8-9H,5-6H2,1-4H3,(H,15,16)/t8-,9+/m1/s1
InChIKeyKAIPOQGQKYTRMX-BDAKNGLRSA-N
XLogP0.65
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-acetyl-4-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylic acid (CID 164665135) is (2S,4R)-1-acetyl-4-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-acetyl-4-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-acetyl-4-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylic acid is CC(=O)N1C[C@H](OC(=O)C(C)(C)C)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-acetyl-4-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylic acid?
The InChIKey is KAIPOQGQKYTRMX-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H19NO5/c1-7(14)13-6-8(5-9(13)10(15)16)18-11(17)12(2,3)4/h8-9H,5-6H2,1-4H3,(H,15,16)/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylic acid?
(2S,4R)-1-acetyl-4-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164665135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).