2-[(3R,4S)-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid

C16H25N5O4 — CID 118761717

IUPAC2-[(3R,4S)-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESC[C@@H]1CN(C(=O)CN2C[C@H](CC(=O)O)[C@H](c3cn[nH]n3)C2)C[C@H](C)O1
InChIInChI=1S/C16H25N5O4/c1-10-5-21(6-11(2)25-10)15(22)9-20-7-12(3-16(23)24)13(8-20)14-4-17-19-18-14/h4,10-13H,3,5-9H2,1-2H3,(H,23,24)(H,17,18,19)/t10-,11+,12-,13+/m0/s1
InChIKeyGOXXTRJFQPVGCM-QNWHQSFQSA-N
MW351.41 g/mol
LogP-0.07
Rot. Bonds5

About 2-[(3R,4S)-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118761717) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118761717
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Name2-[(3R,4S)-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESC[C@@H]1CN(C(=O)CN2C[C@H](CC(=O)O)[C@H](c3cn[nH]n3)C2)C[C@H](C)O1
InChIInChI=1S/C16H25N5O4/c1-10-5-21(6-11(2)25-10)15(22)9-20-7-12(3-16(23)24)13(8-20)14-4-17-19-18-14/h4,10-13H,3,5-9H2,1-2H3,(H,23,24)(H,17,18,19)/t10-,11+,12-,13+/m0/s1
InChIKeyGOXXTRJFQPVGCM-QNWHQSFQSA-N
XLogP-0.07
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118761717) is 2-[(3R,4S)-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is C[C@@H]1CN(C(=O)CN2C[C@H](CC(=O)O)[C@H](c3cn[nH]n3)C2)C[C@H](C)O1.
What is the InChIKey of 2-[(3R,4S)-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is GOXXTRJFQPVGCM-QNWHQSFQSA-N. The full InChI is InChI=1S/C16H25N5O4/c1-10-5-21(6-11(2)25-10)15(22)9-20-7-12(3-16(23)24)13(8-20)14-4-17-19-18-14/h4,10-13H,3,5-9H2,1-2H3,(H,23,24)(H,17,18,19)/t10-,11+,12-,13+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 351.41 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118761717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).