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'}

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

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Related Compounds

tert-butyl N-[(2S,3S)-1,2-dihydroxyheptadecan-3-yl]carbamate
CID 44380480
tert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate
CID 162648050
FT-0663562
CID 11773995
Tert-butyl N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]carbamate
CID 11004275
tert-Butyl (1S, 2S)-N-[2-hydroxy-1-(hydroxymethyl) heptadecyl]carbamate
CID 11153871
tert-butyl N-[(2R,3R,4S,15S)-2-hydroxy-1,3,15-tris(methoxymethoxy)-17-methyloctadecan-4-yl]carbamate
CID 11192487
tert-butyl N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]carbamate
CID 11452811
tert-butyl N-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
CID 44156682
(4S,5S)-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentadecyl]-1,3-oxazolidin-2-one
CID 56600511
CID 91434309
CID 91434309
(4R)-4-[(1R,2S)-1,2-dihydroxyhexadecyl]-1,3-oxazolidin-2-one
CID 102113747
(4S)-4-[(1R,2S)-1,2-dihydroxyhexadecyl]-1,3-oxazolidin-2-one
CID 102113748

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).