(3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylic acid

C12H20N4O5 — CID 141159494

IUPAC(3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylic acid
SMILES[N-]=[N+]=N[C@H]1CN(C(=O)O)C[C@@H]1OCCOC1CCCCO1
InChIInChI=1S/C12H20N4O5/c13-15-14-9-7-16(12(17)18)8-10(9)19-5-6-21-11-3-1-2-4-20-11/h9-11H,1-8H2,(H,17,18)/t9-,10-,11?/m0/s1
InChIKeyFAOIJWIVOSZBIC-QRHSGQBVSA-N
MW300.32 g/mol
LogP1.59
Rot. Bonds6

About (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylic acid

(3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylic acid (PubChem CID 141159494) has the molecular formula C12H20N4O5 and a molecular weight of 300.32 g/mol. Its IUPAC name is (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylic acid
PubChem CID141159494
Molecular FormulaC12H20N4O5
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name(3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylic acid
SMILES[N-]=[N+]=N[C@H]1CN(C(=O)O)C[C@@H]1OCCOC1CCCCO1
InChIInChI=1S/C12H20N4O5/c13-15-14-9-7-16(12(17)18)8-10(9)19-5-6-21-11-3-1-2-4-20-11/h9-11H,1-8H2,(H,17,18)/t9-,10-,11?/m0/s1
InChIKeyFAOIJWIVOSZBIC-QRHSGQBVSA-N
XLogP1.59
TPSA116.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylic acid (CID 141159494) is (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylic acid is [N-]=[N+]=N[C@H]1CN(C(=O)O)C[C@@H]1OCCOC1CCCCO1.
What is the InChIKey of (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylic acid?
The InChIKey is FAOIJWIVOSZBIC-QRHSGQBVSA-N. The full InChI is InChI=1S/C12H20N4O5/c13-15-14-9-7-16(12(17)18)8-10(9)19-5-6-21-11-3-1-2-4-20-11/h9-11H,1-8H2,(H,17,18)/t9-,10-,11?/m0/s1.
What are the key properties of (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylic acid?
(3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylic acid has a molecular weight of 300.32 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-azido-4-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 141159494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).