methyl (3R,5S)-5-(1-acetamido-2-ethylbutyl)pyrrolidine-3-carboxylate

C14H26N2O3 — CID 59039274

IUPACmethyl (3R,5S)-5-(1-acetamido-2-ethylbutyl)pyrrolidine-3-carboxylate
SMILESCCC(CC)C(NC(C)=O)[C@@H]1C[C@@H](C(=O)OC)CN1
InChIInChI=1S/C14H26N2O3/c1-5-10(6-2)13(16-9(3)17)12-7-11(8-15-12)14(18)19-4/h10-13,15H,5-8H2,1-4H3,(H,16,17)/t11-,12+,13?/m1/s1
InChIKeyMMBPOEKFLIKYGK-OJRHAOMCSA-N
MW270.37 g/mol
LogP1.08
Rot. Bonds6

About methyl (3R,5S)-5-(1-acetamido-2-ethylbutyl)pyrrolidine-3-carboxylate

methyl (3R,5S)-5-(1-acetamido-2-ethylbutyl)pyrrolidine-3-carboxylate (PubChem CID 59039274) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl (3R,5S)-5-(1-acetamido-2-ethylbutyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S)-5-(1-acetamido-2-ethylbutyl)pyrrolidine-3-carboxylate
PubChem CID59039274
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Namemethyl (3R,5S)-5-(1-acetamido-2-ethylbutyl)pyrrolidine-3-carboxylate
SMILESCCC(CC)C(NC(C)=O)[C@@H]1C[C@@H](C(=O)OC)CN1
InChIInChI=1S/C14H26N2O3/c1-5-10(6-2)13(16-9(3)17)12-7-11(8-15-12)14(18)19-4/h10-13,15H,5-8H2,1-4H3,(H,16,17)/t11-,12+,13?/m1/s1
InChIKeyMMBPOEKFLIKYGK-OJRHAOMCSA-N
XLogP1.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-5-(1-acetamido-2-ethylbutyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,5S)-5-(1-acetamido-2-ethylbutyl)pyrrolidine-3-carboxylate (CID 59039274) is methyl (3R,5S)-5-(1-acetamido-2-ethylbutyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,5S)-5-(1-acetamido-2-ethylbutyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,5S)-5-(1-acetamido-2-ethylbutyl)pyrrolidine-3-carboxylate is CCC(CC)C(NC(C)=O)[C@@H]1C[C@@H](C(=O)OC)CN1.
What is the InChIKey of methyl (3R,5S)-5-(1-acetamido-2-ethylbutyl)pyrrolidine-3-carboxylate?
The InChIKey is MMBPOEKFLIKYGK-OJRHAOMCSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-5-10(6-2)13(16-9(3)17)12-7-11(8-15-12)14(18)19-4/h10-13,15H,5-8H2,1-4H3,(H,16,17)/t11-,12+,13?/m1/s1.
What are the key properties of methyl (3R,5S)-5-(1-acetamido-2-ethylbutyl)pyrrolidine-3-carboxylate?
methyl (3R,5S)-5-(1-acetamido-2-ethylbutyl)pyrrolidine-3-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-5-(1-acetamido-2-ethylbutyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 59039274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).