(3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylic acid

C6H10N4O3 — CID 137480598

IUPAC(3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylic acid
SMILESCO[C@H]1CN(C(=O)O)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C6H10N4O3/c1-13-5-3-10(6(11)12)2-4(5)8-9-7/h4-5H,2-3H2,1H3,(H,11,12)/t4-,5-/m0/s1
InChIKeyKWYCHHCMSOWGMG-WHFBIAKZSA-N
MW186.17 g/mol
LogP0.67
Rot. Bonds2

About (3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylic acid

(3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylic acid (PubChem CID 137480598) has the molecular formula C6H10N4O3 and a molecular weight of 186.17 g/mol. Its IUPAC name is (3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylic acid
PubChem CID137480598
Molecular FormulaC6H10N4O3
Molecular Weight186.17 g/mol
Exact Mass186.08
IUPAC Name(3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylic acid
SMILESCO[C@H]1CN(C(=O)O)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C6H10N4O3/c1-13-5-3-10(6(11)12)2-4(5)8-9-7/h4-5H,2-3H2,1H3,(H,11,12)/t4-,5-/m0/s1
InChIKeyKWYCHHCMSOWGMG-WHFBIAKZSA-N
XLogP0.67
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylic acid (CID 137480598) is (3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylic acid is CO[C@H]1CN(C(=O)O)C[C@@H]1N=[N+]=[N-].
What is the InChIKey of (3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylic acid?
The InChIKey is KWYCHHCMSOWGMG-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H10N4O3/c1-13-5-3-10(6(11)12)2-4(5)8-9-7/h4-5H,2-3H2,1H3,(H,11,12)/t4-,5-/m0/s1.
What are the key properties of (3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylic acid?
(3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylic acid has a molecular weight of 186.17 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 137480598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).