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

C12H20N2O5 — CID 55261327

IUPAC(2S,4R)-4-hydroxy-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CN(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)CCCO1
InChIInChI=1S/C12H20N2O5/c1-8-6-13(3-2-4-19-8)12(18)14-7-9(15)5-10(14)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)/t8?,9-,10+/m1/s1
InChIKeyQDGKKSVHZOULRV-XVBQNVSMSA-N
MW272.30 g/mol
LogP-0.26
Rot. Bonds1

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

(2S,4R)-4-hydroxy-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 55261327) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID55261327
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name(2S,4R)-4-hydroxy-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CN(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)CCCO1
InChIInChI=1S/C12H20N2O5/c1-8-6-13(3-2-4-19-8)12(18)14-7-9(15)5-10(14)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)/t8?,9-,10+/m1/s1
InChIKeyQDGKKSVHZOULRV-XVBQNVSMSA-N
XLogP-0.26
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 55261327) is (2S,4R)-4-hydroxy-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid is CC1CN(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)CCCO1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QDGKKSVHZOULRV-XVBQNVSMSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-8-6-13(3-2-4-19-8)12(18)14-7-9(15)5-10(14)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)/t8?,9-,10+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of -0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 55261327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).