tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]carbamate

C23H45NO4 — CID 138969703

IUPACtert-butyl N-[(3R,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@@H]1OC[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O
InChIInChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(25)19(18-27-20)24-22(26)28-23(2,3)4/h19-21,25H,5-18H2,1-4H3,(H,24,26)/t19-,20+,21+/m1/s1
InChIKeyGZEWDCOJEMICAG-HKBOAZHASA-N
MW399.62 g/mol
LogP5.73
Rot. Bonds14

About tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]carbamate

tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]carbamate (PubChem CID 138969703) has the molecular formula C23H45NO4 and a molecular weight of 399.62 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]carbamate
PubChem CID138969703
Molecular FormulaC23H45NO4
Molecular Weight399.62 g/mol
Exact Mass399.33
IUPAC Nametert-butyl N-[(3R,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@@H]1OC[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O
InChIInChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(25)19(18-27-20)24-22(26)28-23(2,3)4/h19-21,25H,5-18H2,1-4H3,(H,24,26)/t19-,20+,21+/m1/s1
InChIKeyGZEWDCOJEMICAG-HKBOAZHASA-N
XLogP5.73
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]carbamate (CID 138969703) is tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]carbamate is CCCCCCCCCCCCCC[C@@H]1OC[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O.
What is the InChIKey of tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]carbamate?
The InChIKey is GZEWDCOJEMICAG-HKBOAZHASA-N. The full InChI is InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(25)19(18-27-20)24-22(26)28-23(2,3)4/h19-21,25H,5-18H2,1-4H3,(H,24,26)/t19-,20+,21+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]carbamate?
tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]carbamate has a molecular weight of 399.62 g/mol, XLogP of 5.73, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]carbamate is sourced from PubChem (CID 138969703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).