2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-propan-2-yloxycyclohexene-1-carboxylate

C16H25NO5 — CID 59076494

IUPAC2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-propan-2-yloxycyclohexene-1-carboxylate
SMILES[3H]CCOC(=O)C1=C[C@@H](OC(C)C)[C@H](NC(C)=O)[C@@H](CC=O)C1
InChIInChI=1S/C16H25NO5/c1-5-21-16(20)13-8-12(6-7-18)15(17-11(4)19)14(9-13)22-10(2)3/h7,9-10,12,14-15H,5-6,8H2,1-4H3,(H,17,19)/t12-,14+,15+/m0/s1/i1T
InChIKeyHELMPZXQTLVMKE-OQMBJKHDSA-N
MW313.39 g/mol
LogP1.38
Rot. Bonds8

About 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-propan-2-yloxycyclohexene-1-carboxylate

2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-propan-2-yloxycyclohexene-1-carboxylate (PubChem CID 59076494) has the molecular formula C16H25NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-propan-2-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-propan-2-yloxycyclohexene-1-carboxylate
PubChem CID59076494
Molecular FormulaC16H25NO5
Molecular Weight313.39 g/mol
Exact Mass313.18
IUPAC Name2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-propan-2-yloxycyclohexene-1-carboxylate
SMILES[3H]CCOC(=O)C1=C[C@@H](OC(C)C)[C@H](NC(C)=O)[C@@H](CC=O)C1
InChIInChI=1S/C16H25NO5/c1-5-21-16(20)13-8-12(6-7-18)15(17-11(4)19)14(9-13)22-10(2)3/h7,9-10,12,14-15H,5-6,8H2,1-4H3,(H,17,19)/t12-,14+,15+/m0/s1/i1T
InChIKeyHELMPZXQTLVMKE-OQMBJKHDSA-N
XLogP1.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.38
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 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-propan-2-yloxycyclohexene-1-carboxylate?
The IUPAC name of 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-propan-2-yloxycyclohexene-1-carboxylate (CID 59076494) is 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-propan-2-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-propan-2-yloxycyclohexene-1-carboxylate?
The canonical SMILES for 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-propan-2-yloxycyclohexene-1-carboxylate is [3H]CCOC(=O)C1=C[C@@H](OC(C)C)[C@H](NC(C)=O)[C@@H](CC=O)C1.
What is the InChIKey of 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-propan-2-yloxycyclohexene-1-carboxylate?
The InChIKey is HELMPZXQTLVMKE-OQMBJKHDSA-N. The full InChI is InChI=1S/C16H25NO5/c1-5-21-16(20)13-8-12(6-7-18)15(17-11(4)19)14(9-13)22-10(2)3/h7,9-10,12,14-15H,5-6,8H2,1-4H3,(H,17,19)/t12-,14+,15+/m0/s1/i1T.
What are the key properties of 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-propan-2-yloxycyclohexene-1-carboxylate?
2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-propan-2-yloxycyclohexene-1-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2-oxoethyl)-3-propan-2-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 59076494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).