ethyl (3S)-3-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylate

C16H27N3O3 — CID 99842687

IUPACethyl (3S)-3-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@]1(C(C)C)CCN(Cc2nc(C(C)C)no2)C1
InChIInChI=1S/C16H27N3O3/c1-6-21-15(20)16(12(4)5)7-8-19(10-16)9-13-17-14(11(2)3)18-22-13/h11-12H,6-10H2,1-5H3/t16-/m1/s1
InChIKeyJUVBZHJTZUZNLH-MRXNPFEDSA-N
MW309.41 g/mol
LogP2.60
Rot. Bonds6

About ethyl (3S)-3-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylate

ethyl (3S)-3-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylate (PubChem CID 99842687) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is ethyl (3S)-3-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylate
PubChem CID99842687
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Nameethyl (3S)-3-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@]1(C(C)C)CCN(Cc2nc(C(C)C)no2)C1
InChIInChI=1S/C16H27N3O3/c1-6-21-15(20)16(12(4)5)7-8-19(10-16)9-13-17-14(11(2)3)18-22-13/h11-12H,6-10H2,1-5H3/t16-/m1/s1
InChIKeyJUVBZHJTZUZNLH-MRXNPFEDSA-N
XLogP2.60
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylate (CID 99842687) is ethyl (3S)-3-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylate is CCOC(=O)[C@]1(C(C)C)CCN(Cc2nc(C(C)C)no2)C1.
What is the InChIKey of ethyl (3S)-3-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylate?
The InChIKey is JUVBZHJTZUZNLH-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-6-21-15(20)16(12(4)5)7-8-19(10-16)9-13-17-14(11(2)3)18-22-13/h11-12H,6-10H2,1-5H3/t16-/m1/s1.
What are the key properties of ethyl (3S)-3-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylate?
ethyl (3S)-3-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 99842687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).