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

C16H30N2O4 — CID 88558804

IUPACN-[(1R,2R,6S)-6-amino-4-(ethylperoxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCOOCC1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIInChI=1S/C16H30N2O4/c1-5-13(6-2)22-15-9-12(10-21-20-7-3)8-14(17)16(15)18-11(4)19/h9,13-16H,5-8,10,17H2,1-4H3,(H,18,19)/t14-,15+,16+/m0/s1
InChIKeyVRXHPNZVQVPQOB-ARFHVFGLSA-N
MW314.43 g/mol
LogP1.69
Rot. Bonds9

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

N-[(1R,2R,6S)-6-amino-4-(ethylperoxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (PubChem CID 88558804) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is N-[(1R,2R,6S)-6-amino-4-(ethylperoxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,6S)-6-amino-4-(ethylperoxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
PubChem CID88558804
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC NameN-[(1R,2R,6S)-6-amino-4-(ethylperoxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCOOCC1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIInChI=1S/C16H30N2O4/c1-5-13(6-2)22-15-9-12(10-21-20-7-3)8-14(17)16(15)18-11(4)19/h9,13-16H,5-8,10,17H2,1-4H3,(H,18,19)/t14-,15+,16+/m0/s1
InChIKeyVRXHPNZVQVPQOB-ARFHVFGLSA-N
XLogP1.69
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,6S)-6-amino-4-(ethylperoxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-[(1R,2R,6S)-6-amino-4-(ethylperoxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (CID 88558804) is N-[(1R,2R,6S)-6-amino-4-(ethylperoxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,6S)-6-amino-4-(ethylperoxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-[(1R,2R,6S)-6-amino-4-(ethylperoxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is CCOOCC1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1.
What is the InChIKey of N-[(1R,2R,6S)-6-amino-4-(ethylperoxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The InChIKey is VRXHPNZVQVPQOB-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-5-13(6-2)22-15-9-12(10-21-20-7-3)8-14(17)16(15)18-11(4)19/h9,13-16H,5-8,10,17H2,1-4H3,(H,18,19)/t14-,15+,16+/m0/s1.
What are the key properties of N-[(1R,2R,6S)-6-amino-4-(ethylperoxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
N-[(1R,2R,6S)-6-amino-4-(ethylperoxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide has a molecular weight of 314.43 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,6S)-6-amino-4-(ethylperoxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 88558804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).