methyl 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-dimethylpropanoate

C12H24N2O2 — CID 103976271

IUPACmethyl 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN1CCC(C(C)N)C1
InChIInChI=1S/C12H24N2O2/c1-9(13)10-5-6-14(7-10)8-12(2,3)11(15)16-4/h9-10H,5-8,13H2,1-4H3
InChIKeyMZBNNFYMGGEABX-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.85
Rot. Bonds4

About methyl 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-dimethylpropanoate

methyl 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-dimethylpropanoate (PubChem CID 103976271) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is methyl 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-dimethylpropanoate
PubChem CID103976271
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Namemethyl 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN1CCC(C(C)N)C1
InChIInChI=1S/C12H24N2O2/c1-9(13)10-5-6-14(7-10)8-12(2,3)11(15)16-4/h9-10H,5-8,13H2,1-4H3
InChIKeyMZBNNFYMGGEABX-UHFFFAOYSA-N
XLogP0.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-aminopyrrolidin-1-yl)-2,2-dimethylpropanoate;hydrochloride
CID 164888555
methyl 3-[(3R)-3-aminopiperidin-1-yl]-2,2-dimethylpropanoate
CID 102984510
methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)-2,2-dimethylpropanoate
CID 114502582
methyl 3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethylpropanoate
CID 106670150
methyl 3-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylpropanoate
CID 79621134
methyl 3-(3-ethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 113418645
methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2,2-dimethylpropanoate
CID 79621757
1-[1-(2-chloroprop-2-enyl)pyrrolidin-3-yl]ethanamine
CID 103976469
methyl 2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetate
CID 166176346
2-[3-(1-aminoethyl)pyrrolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 112630158
methyl 3-[3-[(cyclopropylamino)methyl]piperidin-1-yl]-2,2-dimethylpropanoate
CID 79631848
1-(1-propylpyrrolidin-3-yl)ethanamine
CID 83981022

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-dimethylpropanoate (CID 103976271) is methyl 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CN1CCC(C(C)N)C1.
What is the InChIKey of methyl 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-dimethylpropanoate?
The InChIKey is MZBNNFYMGGEABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-9(13)10-5-6-14(7-10)8-12(2,3)11(15)16-4/h9-10H,5-8,13H2,1-4H3.
What are the key properties of methyl 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-dimethylpropanoate?
methyl 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-dimethylpropanoate has a molecular weight of 228.34 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 103976271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).