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

C14H24N4O3 — CID 118320837

IUPACN-[(1R,2R,6S)-6-azido-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C(CO)C[C@H](N=[N+]=[N-])[C@H]1NC(C)=O
InChIInChI=1S/C14H24N4O3/c1-4-11(5-2)21-13-7-10(8-19)6-12(17-18-15)14(13)16-9(3)20/h7,11-14,19H,4-6,8H2,1-3H3,(H,16,20)/t12-,13+,14+/m0/s1
InChIKeyOBOCNSBGXGDAFX-BFHYXJOUSA-N
MW296.37 g/mol
LogP2.07
Rot. Bonds7

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

N-[(1R,2R,6S)-6-azido-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (PubChem CID 118320837) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-[(1R,2R,6S)-6-azido-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,6S)-6-azido-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
PubChem CID118320837
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC NameN-[(1R,2R,6S)-6-azido-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C(CO)C[C@H](N=[N+]=[N-])[C@H]1NC(C)=O
InChIInChI=1S/C14H24N4O3/c1-4-11(5-2)21-13-7-10(8-19)6-12(17-18-15)14(13)16-9(3)20/h7,11-14,19H,4-6,8H2,1-3H3,(H,16,20)/t12-,13+,14+/m0/s1
InChIKeyOBOCNSBGXGDAFX-BFHYXJOUSA-N
XLogP2.07
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,6S)-6-azido-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-[(1R,2R,6S)-6-azido-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (CID 118320837) is N-[(1R,2R,6S)-6-azido-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,6S)-6-azido-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-[(1R,2R,6S)-6-azido-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is CCC(CC)O[C@@H]1C=C(CO)C[C@H](N=[N+]=[N-])[C@H]1NC(C)=O.
What is the InChIKey of N-[(1R,2R,6S)-6-azido-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The InChIKey is OBOCNSBGXGDAFX-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-4-11(5-2)21-13-7-10(8-19)6-12(17-18-15)14(13)16-9(3)20/h7,11-14,19H,4-6,8H2,1-3H3,(H,16,20)/t12-,13+,14+/m0/s1.
What are the key properties of N-[(1R,2R,6S)-6-azido-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
N-[(1R,2R,6S)-6-azido-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide has a molecular weight of 296.37 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,6S)-6-azido-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 118320837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).