(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid

C14H26N2O4 — CID 5329287

IUPAC(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOC[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C14H26N2O4/c1-8(2)5-11(15-9(3)17)13-10(7-20-4)6-12(16-13)14(18)19/h8,10-13,16H,5-7H2,1-4H3,(H,15,17)(H,18,19)/t10-,11-,12+,13+/m0/s1
InChIKeyFMRMOLWDVYYTRJ-WUHRBBMRSA-N
MW286.37 g/mol
LogP0.61
Rot. Bonds7

About (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid

(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 5329287) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID5329287
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOC[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C14H26N2O4/c1-8(2)5-11(15-9(3)17)13-10(7-20-4)6-12(16-13)14(18)19/h8,10-13,16H,5-7H2,1-4H3,(H,15,17)(H,18,19)/t10-,11-,12+,13+/m0/s1
InChIKeyFMRMOLWDVYYTRJ-WUHRBBMRSA-N
XLogP0.61
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid (CID 5329287) is (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid is COC[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FMRMOLWDVYYTRJ-WUHRBBMRSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-8(2)5-11(15-9(3)17)13-10(7-20-4)6-12(16-13)14(18)19/h8,10-13,16H,5-7H2,1-4H3,(H,15,17)(H,18,19)/t10-,11-,12+,13+/m0/s1.
What are the key properties of (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid?
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 286.37 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5329287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).