(2S,4S)-4-acetyloxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid

C9H13NO6 — CID 91605999

IUPAC(2S,4S)-4-acetyloxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)CN1C(=O)O
InChIInChI=1S/C9H13NO6/c1-5(11)16-6-3-7(8(12)15-2)10(4-6)9(13)14/h6-7H,3-4H2,1-2H3,(H,13,14)/t6-,7-/m0/s1
InChIKeyZHNSBUWUNAZDOH-BQBZGAKWSA-N
MW231.20 g/mol
LogP-0.16
Rot. Bonds2

About (2S,4S)-4-acetyloxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid

(2S,4S)-4-acetyloxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid (PubChem CID 91605999) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is (2S,4S)-4-acetyloxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-acetyloxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
PubChem CID91605999
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name(2S,4S)-4-acetyloxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)CN1C(=O)O
InChIInChI=1S/C9H13NO6/c1-5(11)16-6-3-7(8(12)15-2)10(4-6)9(13)14/h6-7H,3-4H2,1-2H3,(H,13,14)/t6-,7-/m0/s1
InChIKeyZHNSBUWUNAZDOH-BQBZGAKWSA-N
XLogP-0.16
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-acetyloxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-4-acetyloxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid (CID 91605999) is (2S,4S)-4-acetyloxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-acetyloxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-4-acetyloxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid is COC(=O)[C@@H]1C[C@H](OC(C)=O)CN1C(=O)O.
What is the InChIKey of (2S,4S)-4-acetyloxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The InChIKey is ZHNSBUWUNAZDOH-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H13NO6/c1-5(11)16-6-3-7(8(12)15-2)10(4-6)9(13)14/h6-7H,3-4H2,1-2H3,(H,13,14)/t6-,7-/m0/s1.
What are the key properties of (2S,4S)-4-acetyloxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
(2S,4S)-4-acetyloxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid has a molecular weight of 231.20 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-acetyloxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 91605999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).