1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid

C12H20N2O4 — CID 62966759

IUPAC1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)N1CCCOCC1
InChIInChI=1S/C12H20N2O4/c15-11(16)10-4-1-2-6-14(10)12(17)13-5-3-8-18-9-7-13/h10H,1-9H2,(H,15,16)
InChIKeyQZZNAGDMKUYGEP-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.77
Rot. Bonds1

About 1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid

1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid (PubChem CID 62966759) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid
PubChem CID62966759
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)N1CCCOCC1
InChIInChI=1S/C12H20N2O4/c15-11(16)10-4-1-2-6-14(10)12(17)13-5-3-8-18-9-7-13/h10H,1-9H2,(H,15,16)
InChIKeyQZZNAGDMKUYGEP-UHFFFAOYSA-N
XLogP0.77
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid (CID 62966759) is 1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)N1CCCOCC1.
What is the InChIKey of 1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is QZZNAGDMKUYGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c15-11(16)10-4-1-2-6-14(10)12(17)13-5-3-8-18-9-7-13/h10H,1-9H2,(H,15,16).
What are the key properties of 1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid?
1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 62966759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).