ethyl 2,2-dimethyl-3-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-oxopropanoate

C15H27NO3 — CID 118444498

IUPACethyl 2,2-dimethyl-3-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)C(C)(C)C(=O)N1CC[C@](C)(C(C)C)C1
InChIInChI=1S/C15H27NO3/c1-7-19-13(18)14(4,5)12(17)16-9-8-15(6,10-16)11(2)3/h11H,7-10H2,1-6H3/t15-/m0/s1
InChIKeyZQVQQXSLVFNDHS-HNNXBMFYSA-N
MW269.38 g/mol
LogP2.47
Rot. Bonds4

About ethyl 2,2-dimethyl-3-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-oxopropanoate

ethyl 2,2-dimethyl-3-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-oxopropanoate (PubChem CID 118444498) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-oxopropanoate
PubChem CID118444498
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameethyl 2,2-dimethyl-3-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)C(C)(C)C(=O)N1CC[C@](C)(C(C)C)C1
InChIInChI=1S/C15H27NO3/c1-7-19-13(18)14(4,5)12(17)16-9-8-15(6,10-16)11(2)3/h11H,7-10H2,1-6H3/t15-/m0/s1
InChIKeyZQVQQXSLVFNDHS-HNNXBMFYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one
CID 118444601
2-methyl-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one
CID 118444436
tert-butyl 3-fluoro-3-[(3S)-3-methyl-3-propan-2-ylpyrrolidine-1-carbonyl]azetidine-1-carboxylate
CID 118444608
(2R)-2-hydroxy-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one
CID 118444442
tert-butyl (2S)-2-[(3S)-3-methyl-3-propan-2-ylpyrrolidine-1-carbonyl]azetidine-1-carboxylate
CID 118444524
2-amino-2-methyl-1-(3-methyl-3-propan-2-ylazetidin-1-yl)propan-1-one
CID 118444423
(2R)-2-hydroxy-3-methyl-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one
CID 118444443
azetidin-3-ylmethyl (3R)-3-methyl-3-propan-2-ylpyrrolidine-1-carboxylate
CID 118444576
1-O-tert-butyl 4-O-ethyl 4-propan-2-ylpiperidine-1,4-dicarboxylate
CID 53393416
(3-fluoroazetidin-3-yl)-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 118444517
ethyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 70795313
ethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate
CID 113369745

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-oxopropanoate?
The IUPAC name of ethyl 2,2-dimethyl-3-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-oxopropanoate (CID 118444498) is ethyl 2,2-dimethyl-3-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 2,2-dimethyl-3-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-oxopropanoate is CCOC(=O)C(C)(C)C(=O)N1CC[C@](C)(C(C)C)C1.
What is the InChIKey of ethyl 2,2-dimethyl-3-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-oxopropanoate?
The InChIKey is ZQVQQXSLVFNDHS-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-7-19-13(18)14(4,5)12(17)16-9-8-15(6,10-16)11(2)3/h11H,7-10H2,1-6H3/t15-/m0/s1.
What are the key properties of ethyl 2,2-dimethyl-3-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-oxopropanoate?
ethyl 2,2-dimethyl-3-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-oxopropanoate has a molecular weight of 269.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 118444498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).