N-[(2R,3R)-3-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide

C15H23NO4 — CID 155171278

IUPACN-[(2R,3R)-3-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide
SMILESCCCC(=O)N[C@@]1(C(O)[C@@H]2C=CCCC2)C(=O)O[C@@H]1C
InChIInChI=1S/C15H23NO4/c1-3-7-12(17)16-15(10(2)20-14(15)19)13(18)11-8-5-4-6-9-11/h5,8,10-11,13,18H,3-4,6-7,9H2,1-2H3,(H,16,17)/t10-,11-,13?,15+/m1/s1
InChIKeyRZKLUBJZUZYVSZ-WTOQSZCESA-N
MW281.35 g/mol
LogP1.30
Rot. Bonds5

About N-[(2R,3R)-3-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide

N-[(2R,3R)-3-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide (PubChem CID 155171278) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is N-[(2R,3R)-3-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide.

Molecular Properties

Compound NameN-[(2R,3R)-3-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide
PubChem CID155171278
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC NameN-[(2R,3R)-3-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide
SMILESCCCC(=O)N[C@@]1(C(O)[C@@H]2C=CCCC2)C(=O)O[C@@H]1C
InChIInChI=1S/C15H23NO4/c1-3-7-12(17)16-15(10(2)20-14(15)19)13(18)11-8-5-4-6-9-11/h5,8,10-11,13,18H,3-4,6-7,9H2,1-2H3,(H,16,17)/t10-,11-,13?,15+/m1/s1
InChIKeyRZKLUBJZUZYVSZ-WTOQSZCESA-N
XLogP1.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide?
The IUPAC name of N-[(2R,3R)-3-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide (CID 155171278) is N-[(2R,3R)-3-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide.
What is the SMILES notation for N-[(2R,3R)-3-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide?
The canonical SMILES for N-[(2R,3R)-3-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide is CCCC(=O)N[C@@]1(C(O)[C@@H]2C=CCCC2)C(=O)O[C@@H]1C.
What is the InChIKey of N-[(2R,3R)-3-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide?
The InChIKey is RZKLUBJZUZYVSZ-WTOQSZCESA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-7-12(17)16-15(10(2)20-14(15)19)13(18)11-8-5-4-6-9-11/h5,8,10-11,13,18H,3-4,6-7,9H2,1-2H3,(H,16,17)/t10-,11-,13?,15+/m1/s1.
What are the key properties of N-[(2R,3R)-3-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide?
N-[(2R,3R)-3-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide has a molecular weight of 281.35 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-3-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide is sourced from PubChem (CID 155171278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).