tert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate

C12H23NO2 — CID 157413904

IUPACtert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate
SMILESCC1(CCC(=O)OC(C)(C)C)CCNC1
InChIInChI=1S/C12H23NO2/c1-11(2,3)15-10(14)5-6-12(4)7-8-13-9-12/h13H,5-9H2,1-4H3
InChIKeySWRSGSZSNVLJDP-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.11
Rot. Bonds3

About tert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate

tert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate (PubChem CID 157413904) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is tert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate
PubChem CID157413904
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nametert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate
SMILESCC1(CCC(=O)OC(C)(C)C)CCNC1
InChIInChI=1S/C12H23NO2/c1-11(2,3)15-10(14)5-6-12(4)7-8-13-9-12/h13H,5-9H2,1-4H3
InChIKeySWRSGSZSNVLJDP-UHFFFAOYSA-N
XLogP2.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(1-ethylcyclopropyl)propanoate
CID 166027705
tert-butyl 3-(1-hydroxycyclobutyl)propanoate
CID 10910542
trans-methyl (1S,3S)-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate
CID 130315404
tert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate
CID 140992404
tert-butyl 3-propylpyrrolidine-3-carboxylate
CID 63144849
(3S)-3-methyl-3-propylpyrrolidine
CID 94411768
3-methyl-3-propylpyrrolidine
CID 22393542
tert-butyl N-[2-(3-methylazetidin-3-yl)ethyl]carbamate
CID 105467938
ditert-butyl pentanedioate
CID 3016405
tert-butyl 3-[3,5,7-tris(aminomethyl)-1-adamantyl]propanoate
CID 58390551
4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate
CID 167316030
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-3-carboxylate
CID 166000123

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate?
The IUPAC name of tert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate (CID 157413904) is tert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate?
The canonical SMILES for tert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate is CC1(CCC(=O)OC(C)(C)C)CCNC1.
What is the InChIKey of tert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate?
The InChIKey is SWRSGSZSNVLJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-11(2,3)15-10(14)5-6-12(4)7-8-13-9-12/h13H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate?
tert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate has a molecular weight of 213.32 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate is sourced from PubChem (CID 157413904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).