(2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid

C12H20N2O4 — CID 55227623

IUPAC(2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)NCC1CCOCC1
InChIInChI=1S/C12H20N2O4/c15-11(16)10-2-1-5-14(10)12(17)13-8-9-3-6-18-7-4-9/h9-10H,1-8H2,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyHQHOUTMMBHYYBB-JTQLQIEISA-N
MW256.30 g/mol
LogP0.67
Rot. Bonds3

About (2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 55227623) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID55227623
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)NCC1CCOCC1
InChIInChI=1S/C12H20N2O4/c15-11(16)10-2-1-5-14(10)12(17)13-8-9-3-6-18-7-4-9/h9-10H,1-8H2,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyHQHOUTMMBHYYBB-JTQLQIEISA-N
XLogP0.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(oxolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 62823489
(2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113363940
(2R)-1-[3-(oxan-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119370991
1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 79350073
(2R)-1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107297606
1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107297455
1-[(3-methylcyclopentyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 107414526
2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 79383290
4-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79524794
3-[1-(oxan-4-ylmethylcarbamoyl)piperidin-2-yl]propanoic acid
CID 63705736
1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 43209805
1-(prop-2-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61192237

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 55227623) is (2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)NCC1CCOCC1.
What is the InChIKey of (2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HQHOUTMMBHYYBB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N2O4/c15-11(16)10-2-1-5-14(10)12(17)13-8-9-3-6-18-7-4-9/h9-10H,1-8H2,(H,13,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 55227623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).