methyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate

C13H24N2O3 — CID 83071488

IUPACmethyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate
SMILESCCC1(C(=O)N[C@H](C(=O)OC)C(C)C)CCCN1
InChIInChI=1S/C13H24N2O3/c1-5-13(7-6-8-14-13)12(17)15-10(9(2)3)11(16)18-4/h9-10,14H,5-8H2,1-4H3,(H,15,17)/t10-,13?/m0/s1
InChIKeyVNRLBYKKONIIBY-NKUHCKNESA-N
MW256.35 g/mol
LogP0.83
Rot. Bonds5

About methyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate

methyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate (PubChem CID 83071488) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is methyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate
PubChem CID83071488
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Namemethyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate
SMILESCCC1(C(=O)N[C@H](C(=O)OC)C(C)C)CCCN1
InChIInChI=1S/C13H24N2O3/c1-5-13(7-6-8-14-13)12(17)15-10(9(2)3)11(16)18-4/h9-10,14H,5-8H2,1-4H3,(H,15,17)/t10-,13?/m0/s1
InChIKeyVNRLBYKKONIIBY-NKUHCKNESA-N
XLogP0.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-N-(4-methoxybutan-2-yl)pyrrolidine-2-carboxamide
CID 83071390
methyl (2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-methylbutanoate
CID 115447658
2-ethyl-N-propan-2-ylsulfonylpyrrolidine-2-carboxamide
CID 103308078
methyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate
CID 138627975
2-ethyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 83064202
3-[(2-ethylpyrrolidine-2-carbonyl)amino]-2-methoxypropanoic acid
CID 106108847
2-cyclopropyl-2-[(2-ethylpyrrolidine-2-carbonyl)amino]acetic acid
CID 83071456
methyl 2-[(3-ethylpiperidine-3-carbonyl)amino]-3-methylpentanoate
CID 63130798
N-[1-(dimethylamino)-4-methylpentan-2-yl]-2-ethylpyrrolidine-2-carboxamide
CID 83071794
methyl (2S,3R)-3-hydroxy-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoate
CID 90329982
3-[(2-ethylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid
CID 83071374
2-ethyl-N-(2-hydroxy-3-methoxypropyl)pyrrolidine-2-carboxamide
CID 83071549

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate (CID 83071488) is methyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate is CCC1(C(=O)N[C@H](C(=O)OC)C(C)C)CCCN1.
What is the InChIKey of methyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate?
The InChIKey is VNRLBYKKONIIBY-NKUHCKNESA-N. The full InChI is InChI=1S/C13H24N2O3/c1-5-13(7-6-8-14-13)12(17)15-10(9(2)3)11(16)18-4/h9-10,14H,5-8H2,1-4H3,(H,15,17)/t10-,13?/m0/s1.
What are the key properties of methyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate has a molecular weight of 256.35 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 83071488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).