(2S)-1-[[(2S)-2-propan-2-yloxycarbonylaziridin-1-yl]methyl]pyrrolidine-2-carboxylic acid

C12H20N2O4 — CID 134896859

IUPAC(2S)-1-[[(2S)-2-propan-2-yloxycarbonylaziridin-1-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)OC(=O)[C@@H]1CN1CN1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H20N2O4/c1-8(2)18-12(17)10-6-14(10)7-13-5-3-4-9(13)11(15)16/h8-10H,3-7H2,1-2H3,(H,15,16)/t9-,10-,14?/m0/s1
InChIKeyILQFCIUWBADBCF-SRQCHHPUSA-N
MW256.30 g/mol
LogP0.13
Rot. Bonds5

About (2S)-1-[[(2S)-2-propan-2-yloxycarbonylaziridin-1-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[(2S)-2-propan-2-yloxycarbonylaziridin-1-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 134896859) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (2S)-1-[[(2S)-2-propan-2-yloxycarbonylaziridin-1-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[(2S)-2-propan-2-yloxycarbonylaziridin-1-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID134896859
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(2S)-1-[[(2S)-2-propan-2-yloxycarbonylaziridin-1-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)OC(=O)[C@@H]1CN1CN1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H20N2O4/c1-8(2)18-12(17)10-6-14(10)7-13-5-3-4-9(13)11(15)16/h8-10H,3-7H2,1-2H3,(H,15,16)/t9-,10-,14?/m0/s1
InChIKeyILQFCIUWBADBCF-SRQCHHPUSA-N
XLogP0.13
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-2-propan-2-yloxycarbonylaziridin-1-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[(2S)-2-propan-2-yloxycarbonylaziridin-1-yl]methyl]pyrrolidine-2-carboxylic acid (CID 134896859) is (2S)-1-[[(2S)-2-propan-2-yloxycarbonylaziridin-1-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[(2S)-2-propan-2-yloxycarbonylaziridin-1-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[(2S)-2-propan-2-yloxycarbonylaziridin-1-yl]methyl]pyrrolidine-2-carboxylic acid is CC(C)OC(=O)[C@@H]1CN1CN1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[(2S)-2-propan-2-yloxycarbonylaziridin-1-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ILQFCIUWBADBCF-SRQCHHPUSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-8(2)18-12(17)10-6-14(10)7-13-5-3-4-9(13)11(15)16/h8-10H,3-7H2,1-2H3,(H,15,16)/t9-,10-,14?/m0/s1.
What are the key properties of (2S)-1-[[(2S)-2-propan-2-yloxycarbonylaziridin-1-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[(2S)-2-propan-2-yloxycarbonylaziridin-1-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S)-2-propan-2-yloxycarbonylaziridin-1-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134896859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).