benzyl N-benzyl-N-[(1S)-2-fluoro-1-(6-hydroxy-5-iodooxan-2-yl)ethyl]carbamate

C22H25FINO4 — CID 139575364

IUPACbenzyl N-benzyl-N-[(1S)-2-fluoro-1-(6-hydroxy-5-iodooxan-2-yl)ethyl]carbamate
SMILESO=C(OCc1ccccc1)N(Cc1ccccc1)[C@H](CF)C1CCC(I)C(O)O1
InChIInChI=1S/C22H25FINO4/c23-13-19(20-12-11-18(24)21(26)29-20)25(14-16-7-3-1-4-8-16)22(27)28-15-17-9-5-2-6-10-17/h1-10,18-21,26H,11-15H2/t18?,19-,20?,21?/m1/s1
InChIKeyZBUKUYVAGVUALY-BJODSLRWSA-N
MW513.35 g/mol
LogP4.46
Rot. Bonds7

About benzyl N-benzyl-N-[(1S)-2-fluoro-1-(6-hydroxy-5-iodooxan-2-yl)ethyl]carbamate

benzyl N-benzyl-N-[(1S)-2-fluoro-1-(6-hydroxy-5-iodooxan-2-yl)ethyl]carbamate (PubChem CID 139575364) has the molecular formula C22H25FINO4 and a molecular weight of 513.35 g/mol. Its IUPAC name is benzyl N-benzyl-N-[(1S)-2-fluoro-1-(6-hydroxy-5-iodooxan-2-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[(1S)-2-fluoro-1-(6-hydroxy-5-iodooxan-2-yl)ethyl]carbamate
PubChem CID139575364
Molecular FormulaC22H25FINO4
Molecular Weight513.35 g/mol
Exact Mass513.08
IUPAC Namebenzyl N-benzyl-N-[(1S)-2-fluoro-1-(6-hydroxy-5-iodooxan-2-yl)ethyl]carbamate
SMILESO=C(OCc1ccccc1)N(Cc1ccccc1)[C@H](CF)C1CCC(I)C(O)O1
InChIInChI=1S/C22H25FINO4/c23-13-19(20-12-11-18(24)21(26)29-20)25(14-16-7-3-1-4-8-16)22(27)28-15-17-9-5-2-6-10-17/h1-10,18-21,26H,11-15H2/t18?,19-,20?,21?/m1/s1
InChIKeyZBUKUYVAGVUALY-BJODSLRWSA-N
XLogP4.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.35
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[(1S)-2-fluoro-1-(6-hydroxy-5-iodooxan-2-yl)ethyl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[(1S)-2-fluoro-1-(6-hydroxy-5-iodooxan-2-yl)ethyl]carbamate (CID 139575364) is benzyl N-benzyl-N-[(1S)-2-fluoro-1-(6-hydroxy-5-iodooxan-2-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[(1S)-2-fluoro-1-(6-hydroxy-5-iodooxan-2-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[(1S)-2-fluoro-1-(6-hydroxy-5-iodooxan-2-yl)ethyl]carbamate is O=C(OCc1ccccc1)N(Cc1ccccc1)[C@H](CF)C1CCC(I)C(O)O1.
What is the InChIKey of benzyl N-benzyl-N-[(1S)-2-fluoro-1-(6-hydroxy-5-iodooxan-2-yl)ethyl]carbamate?
The InChIKey is ZBUKUYVAGVUALY-BJODSLRWSA-N. The full InChI is InChI=1S/C22H25FINO4/c23-13-19(20-12-11-18(24)21(26)29-20)25(14-16-7-3-1-4-8-16)22(27)28-15-17-9-5-2-6-10-17/h1-10,18-21,26H,11-15H2/t18?,19-,20?,21?/m1/s1.
What are the key properties of benzyl N-benzyl-N-[(1S)-2-fluoro-1-(6-hydroxy-5-iodooxan-2-yl)ethyl]carbamate?
benzyl N-benzyl-N-[(1S)-2-fluoro-1-(6-hydroxy-5-iodooxan-2-yl)ethyl]carbamate has a molecular weight of 513.35 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[(1S)-2-fluoro-1-(6-hydroxy-5-iodooxan-2-yl)ethyl]carbamate is sourced from PubChem (CID 139575364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).