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

C14H26N2O3 — CID 126610677

IUPACN-[(1R,2R,6S)-6-amino-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C(CO)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C14H26N2O3/c1-4-11(5-2)19-13-7-10(8-17)6-12(15)14(13)16-9(3)18/h7,11-14,17H,4-6,8,15H2,1-3H3,(H,16,18)/t12-,13+,14+/m0/s1
InChIKeyBMZRPBYNYKRSGF-BFHYXJOUSA-N
MW270.37 g/mol
LogP0.71
Rot. Bonds6

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

N-[(1R,2R,6S)-6-amino-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (PubChem CID 126610677) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is N-[(1R,2R,6S)-6-amino-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,6S)-6-amino-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
PubChem CID126610677
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC NameN-[(1R,2R,6S)-6-amino-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C(CO)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C14H26N2O3/c1-4-11(5-2)19-13-7-10(8-17)6-12(15)14(13)16-9(3)18/h7,11-14,17H,4-6,8,15H2,1-3H3,(H,16,18)/t12-,13+,14+/m0/s1
InChIKeyBMZRPBYNYKRSGF-BFHYXJOUSA-N
XLogP0.71
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,6S)-6-amino-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-[(1R,2R,6S)-6-amino-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (CID 126610677) is N-[(1R,2R,6S)-6-amino-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,6S)-6-amino-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-[(1R,2R,6S)-6-amino-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is CCC(CC)O[C@@H]1C=C(CO)C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of N-[(1R,2R,6S)-6-amino-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The InChIKey is BMZRPBYNYKRSGF-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-4-11(5-2)19-13-7-10(8-17)6-12(15)14(13)16-9(3)18/h7,11-14,17H,4-6,8,15H2,1-3H3,(H,16,18)/t12-,13+,14+/m0/s1.
What are the key properties of N-[(1R,2R,6S)-6-amino-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
N-[(1R,2R,6S)-6-amino-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide has a molecular weight of 270.37 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,6S)-6-amino-4-(hydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 126610677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).