N-[(2S,3R,5S)-5-azido-6-methyl-2-propan-2-yl-4-propan-2-yloxyoxan-3-yl]acetamide

C14H26N4O3 — CID 174181019

IUPACN-[(2S,3R,5S)-5-azido-6-methyl-2-propan-2-yl-4-propan-2-yloxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(OC(C)C)[C@@H](N=[N+]=[N-])C(C)O[C@H]1C(C)C
InChIInChI=1S/C14H26N4O3/c1-7(2)13-12(16-10(6)19)14(20-8(3)4)11(17-18-15)9(5)21-13/h7-9,11-14H,1-6H3,(H,16,19)/t9?,11-,12+,13-,14?/m0/s1
InChIKeyICVXFQHZUOADQL-WTUGGMQLSA-N
MW298.39 g/mol
LogP2.41
Rot. Bonds5

About N-[(2S,3R,5S)-5-azido-6-methyl-2-propan-2-yl-4-propan-2-yloxyoxan-3-yl]acetamide

N-[(2S,3R,5S)-5-azido-6-methyl-2-propan-2-yl-4-propan-2-yloxyoxan-3-yl]acetamide (PubChem CID 174181019) has the molecular formula C14H26N4O3 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-[(2S,3R,5S)-5-azido-6-methyl-2-propan-2-yl-4-propan-2-yloxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,5S)-5-azido-6-methyl-2-propan-2-yl-4-propan-2-yloxyoxan-3-yl]acetamide
PubChem CID174181019
Molecular FormulaC14H26N4O3
Molecular Weight298.39 g/mol
Exact Mass298.20
IUPAC NameN-[(2S,3R,5S)-5-azido-6-methyl-2-propan-2-yl-4-propan-2-yloxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(OC(C)C)[C@@H](N=[N+]=[N-])C(C)O[C@H]1C(C)C
InChIInChI=1S/C14H26N4O3/c1-7(2)13-12(16-10(6)19)14(20-8(3)4)11(17-18-15)9(5)21-13/h7-9,11-14H,1-6H3,(H,16,19)/t9?,11-,12+,13-,14?/m0/s1
InChIKeyICVXFQHZUOADQL-WTUGGMQLSA-N
XLogP2.41
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 101025929
[(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate
CID 45357382
[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
CID 23249254
[(2R,3R,4S,5R,6S)-3,5-diazido-2-methoxy-6-methyloxan-4-yl] acetate
CID 23249240
[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate
CID 118933629
ethyl (3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate
CID 163202627
[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
CID 71661266
[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
CID 71267608
methyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate
CID 15283982
[(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate
CID 139611925
(3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol
CID 70914870
[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate
CID 133118759

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,5S)-5-azido-6-methyl-2-propan-2-yl-4-propan-2-yloxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,5S)-5-azido-6-methyl-2-propan-2-yl-4-propan-2-yloxyoxan-3-yl]acetamide (CID 174181019) is N-[(2S,3R,5S)-5-azido-6-methyl-2-propan-2-yl-4-propan-2-yloxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,5S)-5-azido-6-methyl-2-propan-2-yl-4-propan-2-yloxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,5S)-5-azido-6-methyl-2-propan-2-yl-4-propan-2-yloxyoxan-3-yl]acetamide is CC(=O)N[C@H]1C(OC(C)C)[C@@H](N=[N+]=[N-])C(C)O[C@H]1C(C)C.
What is the InChIKey of N-[(2S,3R,5S)-5-azido-6-methyl-2-propan-2-yl-4-propan-2-yloxyoxan-3-yl]acetamide?
The InChIKey is ICVXFQHZUOADQL-WTUGGMQLSA-N. The full InChI is InChI=1S/C14H26N4O3/c1-7(2)13-12(16-10(6)19)14(20-8(3)4)11(17-18-15)9(5)21-13/h7-9,11-14H,1-6H3,(H,16,19)/t9?,11-,12+,13-,14?/m0/s1.
What are the key properties of N-[(2S,3R,5S)-5-azido-6-methyl-2-propan-2-yl-4-propan-2-yloxyoxan-3-yl]acetamide?
N-[(2S,3R,5S)-5-azido-6-methyl-2-propan-2-yl-4-propan-2-yloxyoxan-3-yl]acetamide has a molecular weight of 298.39 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,5S)-5-azido-6-methyl-2-propan-2-yl-4-propan-2-yloxyoxan-3-yl]acetamide is sourced from PubChem (CID 174181019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).