9H-fluoren-9-ylmethyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate

C19H18N4O3 — CID 91266462

IUPAC9H-fluoren-9-ylmethyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
SMILES[N-]=[N+]=N[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1O
InChIInChI=1S/C19H18N4O3/c20-22-21-17-9-23(10-18(17)24)19(25)26-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-18,24H,9-11H2/t17-,18-/m0/s1
InChIKeyOKEZGDVPOLNNFB-ROUUACIJSA-N
MW350.38 g/mol
LogP3.29
Rot. Bonds3

About 9H-fluoren-9-ylmethyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 91266462) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
PubChem CID91266462
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name9H-fluoren-9-ylmethyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
SMILES[N-]=[N+]=N[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1O
InChIInChI=1S/C19H18N4O3/c20-22-21-17-9-23(10-18(17)24)19(25)26-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-18,24H,9-11H2/t17-,18-/m0/s1
InChIKeyOKEZGDVPOLNNFB-ROUUACIJSA-N
XLogP3.29
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 9H-fluoren-9-ylmethyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate (CID 91266462) is 9H-fluoren-9-ylmethyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate is [N-]=[N+]=N[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1O.
What is the InChIKey of 9H-fluoren-9-ylmethyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is OKEZGDVPOLNNFB-ROUUACIJSA-N. The full InChI is InChI=1S/C19H18N4O3/c20-22-21-17-9-23(10-18(17)24)19(25)26-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-18,24H,9-11H2/t17-,18-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 350.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (3S,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 91266462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).