ethyl 4,4-dimethyl-3-pyrrolidin-1-ylpentanoate

C13H25NO2 — CID 64527431

IUPACethyl 4,4-dimethyl-3-pyrrolidin-1-ylpentanoate
SMILESCCOC(=O)CC(N1CCCC1)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-5-16-12(15)10-11(13(2,3)4)14-8-6-7-9-14/h11H,5-10H2,1-4H3
InChIKeyRSJZNVVDLMFVKZ-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.45
Rot. Bonds4

About ethyl 4,4-dimethyl-3-pyrrolidin-1-ylpentanoate

ethyl 4,4-dimethyl-3-pyrrolidin-1-ylpentanoate (PubChem CID 64527431) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-3-pyrrolidin-1-ylpentanoate.

Molecular Properties

Compound Nameethyl 4,4-dimethyl-3-pyrrolidin-1-ylpentanoate
PubChem CID64527431
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameethyl 4,4-dimethyl-3-pyrrolidin-1-ylpentanoate
SMILESCCOC(=O)CC(N1CCCC1)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-5-16-12(15)10-11(13(2,3)4)14-8-6-7-9-14/h11H,5-10H2,1-4H3
InChIKeyRSJZNVVDLMFVKZ-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Valeric acid, 2,2,4,4-tetramethyl-, 2-pyrrolidinylethyl ester, hydrochloride
CID 214932
2-Pyrrolidin-1-ylethyl 2,2,4,4-tetramethylpentanoate
CID 214933
Ethyl 3-pyrrolidin-1-ylpentanoate
CID 12199775
Ethyl 2-(1,4-dimethylpyrrolidin-2-yl)acetate
CID 20449766
3-Ethyl-4-[ethyl(methyl)amino]-3-methyloxolan-2-one
CID 20632608
Methyl 3-pyrrolidinovalerate
CID 21282412
Ethyl 1-[[2-(2-ethoxy-2-oxoethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 21922883
ethyl 1-[[(2S)-2-(2-ethoxy-2-oxoethyl)pyrrolidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 57501869
3-(1-Methylpyrrolidin-1-ium-1-yl)propyl 2,2-dimethylbutanoate
CID 57908974
3-Pyrrolidin-1-ylpropyl 2,2-dimethylbutanoate
CID 58545291
(1-Methylpyrrolidin-3-yl)methyl pentanoate
CID 70330567
Ethyl 2-[[di(propan-2-yl)amino]methyl]-2-methylbutanoate
CID 117806209

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethyl-3-pyrrolidin-1-ylpentanoate?
The IUPAC name of ethyl 4,4-dimethyl-3-pyrrolidin-1-ylpentanoate (CID 64527431) is ethyl 4,4-dimethyl-3-pyrrolidin-1-ylpentanoate.
What is the SMILES notation for ethyl 4,4-dimethyl-3-pyrrolidin-1-ylpentanoate?
The canonical SMILES for ethyl 4,4-dimethyl-3-pyrrolidin-1-ylpentanoate is CCOC(=O)CC(N1CCCC1)C(C)(C)C.
What is the InChIKey of ethyl 4,4-dimethyl-3-pyrrolidin-1-ylpentanoate?
The InChIKey is RSJZNVVDLMFVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-16-12(15)10-11(13(2,3)4)14-8-6-7-9-14/h11H,5-10H2,1-4H3.
What are the key properties of ethyl 4,4-dimethyl-3-pyrrolidin-1-ylpentanoate?
ethyl 4,4-dimethyl-3-pyrrolidin-1-ylpentanoate has a molecular weight of 227.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethyl-3-pyrrolidin-1-ylpentanoate is sourced from PubChem (CID 64527431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).