[(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate

C30H50N2O5 — CID 70341365

IUPAC[(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
SMILESCCCCCCCCCCCCCCCCOC[C@@H]1C[C@H](COC(=O)N(Cc2ccccn2)C(C)=O)O1
InChIInChI=1S/C30H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-35-24-28-22-29(37-28)25-36-30(34)32(26(2)33)23-27-19-16-17-20-31-27/h16-17,19-20,28-29H,3-15,18,21-25H2,1-2H3/t28-,29+/m0/s1
InChIKeyHOUIYNLMKRNBCZ-URLMMPGGSA-N
MW518.74 g/mol
LogP7.22
Rot. Bonds21

About [(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate

[(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate (PubChem CID 70341365) has the molecular formula C30H50N2O5 and a molecular weight of 518.74 g/mol. Its IUPAC name is [(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
PubChem CID70341365
Molecular FormulaC30H50N2O5
Molecular Weight518.74 g/mol
Exact Mass518.37
IUPAC Name[(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
SMILESCCCCCCCCCCCCCCCCOC[C@@H]1C[C@H](COC(=O)N(Cc2ccccn2)C(C)=O)O1
InChIInChI=1S/C30H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-35-24-28-22-29(37-28)25-36-30(34)32(26(2)33)23-27-19-16-17-20-31-27/h16-17,19-20,28-29H,3-15,18,21-25H2,1-2H3/t28-,29+/m0/s1
InChIKeyHOUIYNLMKRNBCZ-URLMMPGGSA-N
XLogP7.22
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate?
The IUPAC name of [(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate (CID 70341365) is [(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate.
What is the SMILES notation for [(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate?
The canonical SMILES for [(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate is CCCCCCCCCCCCCCCCOC[C@@H]1C[C@H](COC(=O)N(Cc2ccccn2)C(C)=O)O1.
What is the InChIKey of [(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate?
The InChIKey is HOUIYNLMKRNBCZ-URLMMPGGSA-N. The full InChI is InChI=1S/C30H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-35-24-28-22-29(37-28)25-36-30(34)32(26(2)33)23-27-19-16-17-20-31-27/h16-17,19-20,28-29H,3-15,18,21-25H2,1-2H3/t28-,29+/m0/s1.
What are the key properties of [(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate?
[(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 518.74 g/mol, XLogP of 7.22, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 70341365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).