methyl (2S,4S)-1-acetyl-4-aminopyrrolidine-2-carboxylate

C8H14N2O3 — CID 25146958

IUPACmethyl (2S,4S)-1-acetyl-4-aminopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N)CN1C(C)=O
InChIInChI=1S/C8H14N2O3/c1-5(11)10-4-6(9)3-7(10)8(12)13-2/h6-7H,3-4,9H2,1-2H3/t6-,7-/m0/s1
InChIKeyMSYDJEJTQXSRBR-BQBZGAKWSA-N
MW186.21 g/mol
LogP-0.89
Rot. Bonds1

About methyl (2S,4S)-1-acetyl-4-aminopyrrolidine-2-carboxylate

methyl (2S,4S)-1-acetyl-4-aminopyrrolidine-2-carboxylate (PubChem CID 25146958) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (2S,4S)-1-acetyl-4-aminopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-acetyl-4-aminopyrrolidine-2-carboxylate
PubChem CID25146958
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Namemethyl (2S,4S)-1-acetyl-4-aminopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N)CN1C(C)=O
InChIInChI=1S/C8H14N2O3/c1-5(11)10-4-6(9)3-7(10)8(12)13-2/h6-7H,3-4,9H2,1-2H3/t6-,7-/m0/s1
InChIKeyMSYDJEJTQXSRBR-BQBZGAKWSA-N
XLogP-0.89
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-acetyl-4-aminopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-acetyl-4-aminopyrrolidine-2-carboxylate (CID 25146958) is methyl (2S,4S)-1-acetyl-4-aminopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-acetyl-4-aminopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-acetyl-4-aminopyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](N)CN1C(C)=O.
What is the InChIKey of methyl (2S,4S)-1-acetyl-4-aminopyrrolidine-2-carboxylate?
The InChIKey is MSYDJEJTQXSRBR-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-5(11)10-4-6(9)3-7(10)8(12)13-2/h6-7H,3-4,9H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of methyl (2S,4S)-1-acetyl-4-aminopyrrolidine-2-carboxylate?
methyl (2S,4S)-1-acetyl-4-aminopyrrolidine-2-carboxylate has a molecular weight of 186.21 g/mol, XLogP of -0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-acetyl-4-aminopyrrolidine-2-carboxylate is sourced from PubChem (CID 25146958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).