3-methyl-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid

C13H20N2O4 — CID 122002497

IUPAC3-methyl-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)C1
InChIInChI=1S/C13H20N2O4/c1-13(11(16)17)4-5-15(7-13)12(18)14-9-6-8-2-3-10(9)19-8/h8-10H,2-7H2,1H3,(H,14,18)(H,16,17)/t8-,9-,10+,13?/m1/s1
InChIKeyXHVIOJRNWHFQFV-HTCYZVICSA-N
MW268.31 g/mol
LogP0.81
Rot. Bonds2

About 3-methyl-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122002497) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-methyl-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122002497
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-methyl-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)C1
InChIInChI=1S/C13H20N2O4/c1-13(11(16)17)4-5-15(7-13)12(18)14-9-6-8-2-3-10(9)19-8/h8-10H,2-7H2,1H3,(H,14,18)(H,16,17)/t8-,9-,10+,13?/m1/s1
InChIKeyXHVIOJRNWHFQFV-HTCYZVICSA-N
XLogP0.81
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(1R,2S)-2-fluorocyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122015648
1-[(2-aminocyclohexyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149031
(3aS,6aR)-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122006482
3-methyl-1-[(2-phenyloxolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122004919
1-(cyclooctylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146003
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147544
1-[(2,2-dimethyloxan-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 83029338
1-[(4-methoxycyclohexyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017394
N-[(1R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]acetamide
CID 91023793
1-(cyclopropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid
CID 63123468
1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122012282
3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122012776

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122002497) is 3-methyl-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)C1.
What is the InChIKey of 3-methyl-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XHVIOJRNWHFQFV-HTCYZVICSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(11(16)17)4-5-15(7-13)12(18)14-9-6-8-2-3-10(9)19-8/h8-10H,2-7H2,1H3,(H,14,18)(H,16,17)/t8-,9-,10+,13?/m1/s1.
What are the key properties of 3-methyl-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122002497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).