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

C14H26N2O4 — CID 140642405

IUPACN-[(1R,2R,6S)-6-amino-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C(C(O)O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C14H26N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-14,18-19H,4-6,15H2,1-3H3,(H,16,17)/t11-,12+,13+/m0/s1
InChIKeyIFNODRPWZPPFAN-YNEHKIRRSA-N
MW286.37 g/mol
LogP0.03
Rot. Bonds6

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

N-[(1R,2R,6S)-6-amino-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (PubChem CID 140642405) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is N-[(1R,2R,6S)-6-amino-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,6S)-6-amino-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
PubChem CID140642405
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC NameN-[(1R,2R,6S)-6-amino-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C(C(O)O)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C14H26N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-14,18-19H,4-6,15H2,1-3H3,(H,16,17)/t11-,12+,13+/m0/s1
InChIKeyIFNODRPWZPPFAN-YNEHKIRRSA-N
XLogP0.03
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-[(1R,2R,6S)-6-amino-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (CID 140642405) is N-[(1R,2R,6S)-6-amino-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,6S)-6-amino-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-[(1R,2R,6S)-6-amino-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is CCC(CC)O[C@@H]1C=C(C(O)O)C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of N-[(1R,2R,6S)-6-amino-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The InChIKey is IFNODRPWZPPFAN-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-14,18-19H,4-6,15H2,1-3H3,(H,16,17)/t11-,12+,13+/m0/s1.
What are the key properties of N-[(1R,2R,6S)-6-amino-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
N-[(1R,2R,6S)-6-amino-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide has a molecular weight of 286.37 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,6S)-6-amino-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 140642405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).