N-[(1R,2R,6R)-6-(3-azido-2-hydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide

C17H30N4O3 — CID 59076522

IUPACN-[(1R,2R,6R)-6-(3-azido-2-hydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C(C)C[C@H](CC(O)CN=[N+]=[N-])[C@H]1NC(C)=O
InChIInChI=1S/C17H30N4O3/c1-5-15(6-2)24-16-8-11(3)7-13(17(16)20-12(4)22)9-14(23)10-19-21-18/h8,13-17,23H,5-7,9-10H2,1-4H3,(H,20,22)/t13-,14?,16-,17-/m1/s1
InChIKeyCEOBGSMRXRUXGP-KLCSZFHISA-N
MW338.45 g/mol
LogP3.09
Rot. Bonds9

About N-[(1R,2R,6R)-6-(3-azido-2-hydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide

N-[(1R,2R,6R)-6-(3-azido-2-hydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (PubChem CID 59076522) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[(1R,2R,6R)-6-(3-azido-2-hydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,6R)-6-(3-azido-2-hydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
PubChem CID59076522
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC NameN-[(1R,2R,6R)-6-(3-azido-2-hydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C(C)C[C@H](CC(O)CN=[N+]=[N-])[C@H]1NC(C)=O
InChIInChI=1S/C17H30N4O3/c1-5-15(6-2)24-16-8-11(3)7-13(17(16)20-12(4)22)9-14(23)10-19-21-18/h8,13-17,23H,5-7,9-10H2,1-4H3,(H,20,22)/t13-,14?,16-,17-/m1/s1
InChIKeyCEOBGSMRXRUXGP-KLCSZFHISA-N
XLogP3.09
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 58150806
N-[(1R,2R,6S)-4-methyl-2-pentan-3-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide
CID 59076453
N-[(1R,2R,6R)-6-(2-hydroxyethyl)-4-methyl-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide
CID 59076479
N-[(1R,2R,6R)-4-methyl-6-(oxiran-2-ylmethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 59076546
N-[(1R,2R,6R)-6-(2,3-dihydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 59076565
N-[(1R,2R,6R)-6-(2,3-dihydroxypropyl)-4-methyl-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide
CID 59076568
N-[(1R,2R,6S)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 148780004

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,6R)-6-(3-azido-2-hydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-[(1R,2R,6R)-6-(3-azido-2-hydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (CID 59076522) is N-[(1R,2R,6R)-6-(3-azido-2-hydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,6R)-6-(3-azido-2-hydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-[(1R,2R,6R)-6-(3-azido-2-hydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is CCC(CC)O[C@@H]1C=C(C)C[C@H](CC(O)CN=[N+]=[N-])[C@H]1NC(C)=O.
What is the InChIKey of N-[(1R,2R,6R)-6-(3-azido-2-hydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The InChIKey is CEOBGSMRXRUXGP-KLCSZFHISA-N. The full InChI is InChI=1S/C17H30N4O3/c1-5-15(6-2)24-16-8-11(3)7-13(17(16)20-12(4)22)9-14(23)10-19-21-18/h8,13-17,23H,5-7,9-10H2,1-4H3,(H,20,22)/t13-,14?,16-,17-/m1/s1.
What are the key properties of N-[(1R,2R,6R)-6-(3-azido-2-hydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
N-[(1R,2R,6R)-6-(3-azido-2-hydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide has a molecular weight of 338.45 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,6R)-6-(3-azido-2-hydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 59076522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).