methyl 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrrolidine-3-carboxylate

C12H22N2O3 — CID 112730592

IUPACmethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCCC(C)NC(=O)CN1CCC(C(=O)OC)C1
InChIInChI=1S/C12H22N2O3/c1-4-9(2)13-11(15)8-14-6-5-10(7-14)12(16)17-3/h9-10H,4-8H2,1-3H3,(H,13,15)
InChIKeyHVIRJSARBCNPAU-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.40
Rot. Bonds5

About methyl 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrrolidine-3-carboxylate

methyl 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrrolidine-3-carboxylate (PubChem CID 112730592) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
PubChem CID112730592
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCCC(C)NC(=O)CN1CCC(C(=O)OC)C1
InChIInChI=1S/C12H22N2O3/c1-4-9(2)13-11(15)8-14-6-5-10(7-14)12(16)17-3/h9-10H,4-8H2,1-3H3,(H,13,15)
InChIKeyHVIRJSARBCNPAU-UHFFFAOYSA-N
XLogP0.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 79037613
N-[(2R)-butan-2-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide
CID 129368574
methyl 1-[2-(methoxycarbonylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 78925540
N-butan-2-yl-2-(3-ethyl-4-hydroxypiperidin-1-yl)acetamide
CID 114511157
2-(3-methoxycarbonylpyrrolidin-1-yl)acetic acid
CID 67420841
methyl 1-(2-methoxy-2-oxoethyl)pyrrolidine-3-carboxylate
CID 14235523
methyl 1-[2-(ethylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 47280826
ethyl (3S)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]piperidine-3-carboxylate
CID 81338447
methyl 1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperidine-4-carboxylate
CID 8742230
methyl 1-[2-(3-methylbutylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 78921362
methyl (3S)-1-[2-(methoxycarbonylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 79046631
methyl (3S)-1-[2-(2-acetylhydrazinyl)-2-oxoethyl]piperidine-3-carboxylate
CID 79047605

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrrolidine-3-carboxylate (CID 112730592) is methyl 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrrolidine-3-carboxylate is CCC(C)NC(=O)CN1CCC(C(=O)OC)C1.
What is the InChIKey of methyl 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The InChIKey is HVIRJSARBCNPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-9(2)13-11(15)8-14-6-5-10(7-14)12(16)17-3/h9-10H,4-8H2,1-3H3,(H,13,15).
What are the key properties of methyl 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrrolidine-3-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(butan-2-ylamino)-2-oxoethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112730592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).