1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid

C11H17NO4 — CID 142318628

IUPAC1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)[C@@H]1CCCCO1
InChIInChI=1S/C11H17NO4/c13-10(9-5-1-2-7-16-9)12-6-3-4-8(12)11(14)15/h8-9H,1-7H2,(H,14,15)/t8?,9-/m0/s1
InChIKeySSUNFJCCZINFCB-GKAPJAKFSA-N
MW227.26 g/mol
LogP0.63
Rot. Bonds2

About 1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid

1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 142318628) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID142318628
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)[C@@H]1CCCCO1
InChIInChI=1S/C11H17NO4/c13-10(9-5-1-2-7-16-9)12-6-3-4-8(12)11(14)15/h8-9H,1-7H2,(H,14,15)/t8?,9-/m0/s1
InChIKeySSUNFJCCZINFCB-GKAPJAKFSA-N
XLogP0.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R)-oxolane-2-carbonyl]morpholine-3-carboxylic acid
CID 104855782
2-methyl-1-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]propan-1-one
CID 59266604
(2R)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 28820041
1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 43209805
2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]acetic acid
CID 104855615
1-(2-methyloxolane-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 79750460
1-(cyclohexanecarbonyl)azepane-2-carboxylic acid
CID 64559163
1-(cyclohexanecarbonyl)azocane-2-carboxylic acid
CID 114239738
(2S)-1-(cyclohexanecarbonyl)piperidine-2-carboxylic acid
CID 42083438
1-(cycloheptanecarbonyl)azepane-2-carboxylic acid
CID 64560695
[2-(hydroxymethyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 61410730
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 79030400

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 142318628) is 1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)[C@@H]1CCCCO1.
What is the InChIKey of 1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SSUNFJCCZINFCB-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H17NO4/c13-10(9-5-1-2-7-16-9)12-6-3-4-8(12)11(14)15/h8-9H,1-7H2,(H,14,15)/t8?,9-/m0/s1.
What are the key properties of 1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142318628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).