methyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-pentan-3-yloxycyclohexene-1-carboxylate

C17H27NO5 — CID 11723842

IUPACmethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCC(CC)O[C@@H]1C=C(C(=O)OC)C[C@H](CC=O)[C@H]1NC(C)=O
InChIInChI=1S/C17H27NO5/c1-5-14(6-2)23-15-10-13(17(21)22-4)9-12(7-8-19)16(15)18-11(3)20/h8,10,12,14-16H,5-7,9H2,1-4H3,(H,18,20)/t12-,15+,16+/m0/s1
InChIKeyNMCLUKIJHHVRKS-APHBMKBZSA-N
MW325.41 g/mol
LogP1.77
Rot. Bonds8

About methyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-pentan-3-yloxycyclohexene-1-carboxylate

methyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 11723842) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID11723842
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Namemethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCC(CC)O[C@@H]1C=C(C(=O)OC)C[C@H](CC=O)[C@H]1NC(C)=O
InChIInChI=1S/C17H27NO5/c1-5-14(6-2)23-15-10-13(17(21)22-4)9-12(7-8-19)16(15)18-11(3)20/h8,10,12,14-16H,5-7,9H2,1-4H3,(H,18,20)/t12-,15+,16+/m0/s1
InChIKeyNMCLUKIJHHVRKS-APHBMKBZSA-N
XLogP1.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 11723842) is methyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-pentan-3-yloxycyclohexene-1-carboxylate is CCC(CC)O[C@@H]1C=C(C(=O)OC)C[C@H](CC=O)[C@H]1NC(C)=O.
What is the InChIKey of methyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is NMCLUKIJHHVRKS-APHBMKBZSA-N. The full InChI is InChI=1S/C17H27NO5/c1-5-14(6-2)23-15-10-13(17(21)22-4)9-12(7-8-19)16(15)18-11(3)20/h8,10,12,14-16H,5-7,9H2,1-4H3,(H,18,20)/t12-,15+,16+/m0/s1.
What are the key properties of methyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-pentan-3-yloxycyclohexene-1-carboxylate?
methyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 11723842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).