tert-butyl N-[(1S)-2-hydroxy-1-(2-oxo-5-tetradecyl-1,3-dioxolan-4-yl)ethyl]carbamate

C24H45NO6 — CID 118885935

IUPACtert-butyl N-[(1S)-2-hydroxy-1-(2-oxo-5-tetradecyl-1,3-dioxolan-4-yl)ethyl]carbamate
SMILESCCCCCCCCCCCCCCC1OC(=O)OC1[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H45NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(30-23(28)29-20)19(18-26)25-22(27)31-24(2,3)4/h19-21,26H,5-18H2,1-4H3,(H,25,27)/t19-,20?,21?/m0/s1
InChIKeyPHJWLPUKKCGLCD-MWXLCCTBSA-N
MW443.63 g/mol
LogP5.87
Rot. Bonds16

About tert-butyl N-[(1S)-2-hydroxy-1-(2-oxo-5-tetradecyl-1,3-dioxolan-4-yl)ethyl]carbamate

tert-butyl N-[(1S)-2-hydroxy-1-(2-oxo-5-tetradecyl-1,3-dioxolan-4-yl)ethyl]carbamate (PubChem CID 118885935) has the molecular formula C24H45NO6 and a molecular weight of 443.63 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-hydroxy-1-(2-oxo-5-tetradecyl-1,3-dioxolan-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-hydroxy-1-(2-oxo-5-tetradecyl-1,3-dioxolan-4-yl)ethyl]carbamate
PubChem CID118885935
Molecular FormulaC24H45NO6
Molecular Weight443.63 g/mol
Exact Mass443.32
IUPAC Nametert-butyl N-[(1S)-2-hydroxy-1-(2-oxo-5-tetradecyl-1,3-dioxolan-4-yl)ethyl]carbamate
SMILESCCCCCCCCCCCCCCC1OC(=O)OC1[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H45NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(30-23(28)29-20)19(18-26)25-22(27)31-24(2,3)4/h19-21,26H,5-18H2,1-4H3,(H,25,27)/t19-,20?,21?/m0/s1
InChIKeyPHJWLPUKKCGLCD-MWXLCCTBSA-N
XLogP5.87
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 55.87
H-Bond Donors ≤ 52
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 tert-butyl N-[(1S)-2-hydroxy-1-(2-oxo-5-tetradecyl-1,3-dioxolan-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-hydroxy-1-(2-oxo-5-tetradecyl-1,3-dioxolan-4-yl)ethyl]carbamate (CID 118885935) is tert-butyl N-[(1S)-2-hydroxy-1-(2-oxo-5-tetradecyl-1,3-dioxolan-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-hydroxy-1-(2-oxo-5-tetradecyl-1,3-dioxolan-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-hydroxy-1-(2-oxo-5-tetradecyl-1,3-dioxolan-4-yl)ethyl]carbamate is CCCCCCCCCCCCCCC1OC(=O)OC1[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-2-hydroxy-1-(2-oxo-5-tetradecyl-1,3-dioxolan-4-yl)ethyl]carbamate?
The InChIKey is PHJWLPUKKCGLCD-MWXLCCTBSA-N. The full InChI is InChI=1S/C24H45NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(30-23(28)29-20)19(18-26)25-22(27)31-24(2,3)4/h19-21,26H,5-18H2,1-4H3,(H,25,27)/t19-,20?,21?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-hydroxy-1-(2-oxo-5-tetradecyl-1,3-dioxolan-4-yl)ethyl]carbamate?
tert-butyl N-[(1S)-2-hydroxy-1-(2-oxo-5-tetradecyl-1,3-dioxolan-4-yl)ethyl]carbamate has a molecular weight of 443.63 g/mol, XLogP of 5.87, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-hydroxy-1-(2-oxo-5-tetradecyl-1,3-dioxolan-4-yl)ethyl]carbamate is sourced from PubChem (CID 118885935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).