(2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid

C13H20N2O5 — CID 102945101

IUPAC(2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid
SMILESCC(=O)N1CCCN(C(=O)[C@@H]2CC[C@H](C(=O)O)O2)CC1
InChIInChI=1S/C13H20N2O5/c1-9(16)14-5-2-6-15(8-7-14)12(17)10-3-4-11(20-10)13(18)19/h10-11H,2-8H2,1H3,(H,18,19)/t10-,11+/m0/s1
InChIKeyFGHCIOSRNFCXQH-WDEREUQCSA-N
MW284.31 g/mol
LogP-0.30
Rot. Bonds2

About (2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid

(2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid (PubChem CID 102945101) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is (2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid
PubChem CID102945101
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name(2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid
SMILESCC(=O)N1CCCN(C(=O)[C@@H]2CC[C@H](C(=O)O)O2)CC1
InChIInChI=1S/C13H20N2O5/c1-9(16)14-5-2-6-15(8-7-14)12(17)10-3-4-11(20-10)13(18)19/h10-11H,2-8H2,1H3,(H,18,19)/t10-,11+/m0/s1
InChIKeyFGHCIOSRNFCXQH-WDEREUQCSA-N
XLogP-0.30
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid (CID 102945101) is (2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid is CC(=O)N1CCCN(C(=O)[C@@H]2CC[C@H](C(=O)O)O2)CC1.
What is the InChIKey of (2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid?
The InChIKey is FGHCIOSRNFCXQH-WDEREUQCSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-9(16)14-5-2-6-15(8-7-14)12(17)10-3-4-11(20-10)13(18)19/h10-11H,2-8H2,1H3,(H,18,19)/t10-,11+/m0/s1.
What are the key properties of (2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid?
(2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 102945101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).