2-[[(3S)-3-methyl-1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]amino]acetic acid

C15H26N4O3 — CID 129324215

IUPAC2-[[(3S)-3-methyl-1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]amino]acetic acid
SMILESCC(C)CCc1noc(CN2CC[C@](C)(NCC(=O)O)C2)n1
InChIInChI=1S/C15H26N4O3/c1-11(2)4-5-12-17-13(22-18-12)9-19-7-6-15(3,10-19)16-8-14(20)21/h11,16H,4-10H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyKHGJEUATHXSHCZ-HNNXBMFYSA-N
MW310.40 g/mol
LogP1.30
Rot. Bonds8

About 2-[[(3S)-3-methyl-1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]amino]acetic acid

2-[[(3S)-3-methyl-1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]amino]acetic acid (PubChem CID 129324215) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[[(3S)-3-methyl-1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-3-methyl-1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]amino]acetic acid
PubChem CID129324215
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name2-[[(3S)-3-methyl-1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]amino]acetic acid
SMILESCC(C)CCc1noc(CN2CC[C@](C)(NCC(=O)O)C2)n1
InChIInChI=1S/C15H26N4O3/c1-11(2)4-5-12-17-13(22-18-12)9-19-7-6-15(3,10-19)16-8-14(20)21/h11,16H,4-10H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyKHGJEUATHXSHCZ-HNNXBMFYSA-N
XLogP1.30
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 55166735
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984320
2-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]acetic acid
CID 64618289
2-[[(3R)-1-butyl-3-methylpyrrolidin-3-yl]amino]acetic acid
CID 129322928
2-[(1-butyl-3-methylpyrrolidin-3-yl)amino]acetic acid
CID 128964498
4-ethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylic acid
CID 63126636
2-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]propanoic acid
CID 116684293
1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344926
1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137572
5-(3-methylbutyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342313
1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 114218082
(3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid
CID 164689866

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-methyl-1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-3-methyl-1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]amino]acetic acid (CID 129324215) is 2-[[(3S)-3-methyl-1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-3-methyl-1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-3-methyl-1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]amino]acetic acid is CC(C)CCc1noc(CN2CC[C@](C)(NCC(=O)O)C2)n1.
What is the InChIKey of 2-[[(3S)-3-methyl-1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]amino]acetic acid?
The InChIKey is KHGJEUATHXSHCZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-11(2)4-5-12-17-13(22-18-12)9-19-7-6-15(3,10-19)16-8-14(20)21/h11,16H,4-10H2,1-3H3,(H,20,21)/t15-/m0/s1.
What are the key properties of 2-[[(3S)-3-methyl-1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]amino]acetic acid?
2-[[(3S)-3-methyl-1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]amino]acetic acid has a molecular weight of 310.40 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-methyl-1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 129324215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).