(3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

C13H21N3O3 — CID 72869683

IUPAC(3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCc1noc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)n1
InChIInChI=1S/C13H21N3O3/c1-4-11-14-12(19-15-11)7-16-5-9(8(2)3)10(6-16)13(17)18/h8-10H,4-7H2,1-3H3,(H,17,18)/t9-,10+/m0/s1
InChIKeyBLGJXELPXRPFLK-VHSXEESVSA-N
MW267.33 g/mol
LogP1.42
Rot. Bonds5

About (3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72869683) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is (3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72869683
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name(3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCc1noc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)n1
InChIInChI=1S/C13H21N3O3/c1-4-11-14-12(19-15-11)7-16-5-9(8(2)3)10(6-16)13(17)18/h8-10H,4-7H2,1-3H3,(H,17,18)/t9-,10+/m0/s1
InChIKeyBLGJXELPXRPFLK-VHSXEESVSA-N
XLogP1.42
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 43440669
(3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72931416
(3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72840691
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]propanoic acid
CID 116684293
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylpiperidin-3-amine
CID 79993644
2-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-yl]acetic acid
CID 64618289
(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67998457
(3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 133138539
2-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 63903585
N-[(3R,4S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclobutanecarboxamide
CID 72857325
methyl 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylate
CID 78920518

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72869683) is (3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is CCc1noc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)n1.
What is the InChIKey of (3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is BLGJXELPXRPFLK-VHSXEESVSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-11-14-12(19-15-11)7-16-5-9(8(2)3)10(6-16)13(17)18/h8-10H,4-7H2,1-3H3,(H,17,18)/t9-,10+/m0/s1.
What are the key properties of (3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72869683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).