(2S)-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid

C11H18N2O4 — CID 55141541

IUPAC(2S)-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)N1CCCOCC1
InChIInChI=1S/C11H18N2O4/c14-10(15)9-3-1-5-13(9)11(16)12-4-2-7-17-8-6-12/h9H,1-8H2,(H,14,15)/t9-/m0/s1
InChIKeyWEVRYXKHQMRTFD-VIFPVBQESA-N
MW242.27 g/mol
LogP0.38
Rot. Bonds1

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

(2S)-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 55141541) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is (2S)-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID55141541
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name(2S)-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)N1CCCOCC1
InChIInChI=1S/C11H18N2O4/c14-10(15)9-3-1-5-13(9)11(16)12-4-2-7-17-8-6-12/h9H,1-8H2,(H,14,15)/t9-/m0/s1
InChIKeyWEVRYXKHQMRTFD-VIFPVBQESA-N
XLogP0.38
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 55141541) is (2S)-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)N1CCCOCC1.
What is the InChIKey of (2S)-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WEVRYXKHQMRTFD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N2O4/c14-10(15)9-3-1-5-13(9)11(16)12-4-2-7-17-8-6-12/h9H,1-8H2,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 55141541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).