tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate

C17H35NO4 — CID 138976837

IUPACtert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
SMILESCCCCCCCCC[C@H](O)[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H35NO4/c1-5-6-7-8-9-10-11-12-15(20)14(13-19)18-16(21)22-17(2,3)4/h14-15,19-20H,5-13H2,1-4H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyXXUBQBFAKUYFOV-CABCVRRESA-N
MW317.47 g/mol
LogP3.37
Rot. Bonds11

About tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate

tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate (PubChem CID 138976837) has the molecular formula C17H35NO4 and a molecular weight of 317.47 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
PubChem CID138976837
Molecular FormulaC17H35NO4
Molecular Weight317.47 g/mol
Exact Mass317.26
IUPAC Nametert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
SMILESCCCCCCCCC[C@H](O)[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H35NO4/c1-5-6-7-8-9-10-11-12-15(20)14(13-19)18-16(21)22-17(2,3)4/h14-15,19-20H,5-13H2,1-4H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyXXUBQBFAKUYFOV-CABCVRRESA-N
XLogP3.37
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dihydroxypentadecan-2-yl)acetamide
CID 54071291
N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]acetamide
CID 21309749
tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate
CID 11752411
tert-butyl N-[(2R)-1-hydroxyoctadecan-2-yl]carbamate
CID 101217988
tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 91698916
N-(1,3-dihydroxyhexacosan-2-yl)pentatriacontanamide
CID 138142315
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]icosanamide
CID 5283574
N-(1,3-dihydroxydotriacontan-2-yl)hexanamide
CID 164505003
N-(1,3-dihydroxytriacontan-2-yl)hexadecanamide
CID 138180792
N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide
CID 138221385
N-(1,3-dihydroxytetradecan-2-yl)hentriacontanamide
CID 138137610
N-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]nonadecanamide
CID 134748261

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate (CID 138976837) is tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate is CCCCCCCCC[C@H](O)[C@@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate?
The InChIKey is XXUBQBFAKUYFOV-CABCVRRESA-N. The full InChI is InChI=1S/C17H35NO4/c1-5-6-7-8-9-10-11-12-15(20)14(13-19)18-16(21)22-17(2,3)4/h14-15,19-20H,5-13H2,1-4H3,(H,18,21)/t14-,15+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate has a molecular weight of 317.47 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate is sourced from PubChem (CID 138976837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).