ethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate

C17H26N2O3 — CID 99841061

IUPACethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(C(C)C)CCN(C(=O)c2ccc(C)n2C)C1
InChIInChI=1S/C17H26N2O3/c1-6-22-16(21)17(12(2)3)9-10-19(11-17)15(20)14-8-7-13(4)18(14)5/h7-8,12H,6,9-11H2,1-5H3/t17-/m0/s1
InChIKeyHXKUXZLVJSADPZ-KRWDZBQOSA-N
MW306.41 g/mol
LogP2.38
Rot. Bonds4

About ethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate

ethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate (PubChem CID 99841061) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is ethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate
PubChem CID99841061
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nameethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(C(C)C)CCN(C(=O)c2ccc(C)n2C)C1
InChIInChI=1S/C17H26N2O3/c1-6-22-16(21)17(12(2)3)9-10-19(11-17)15(20)14-8-7-13(4)18(14)5/h7-8,12H,6,9-11H2,1-5H3/t17-/m0/s1
InChIKeyHXKUXZLVJSADPZ-KRWDZBQOSA-N
XLogP2.38
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[4-ethyl-1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate
CID 8086610
(3R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 164635812
1-(Oxolan-3-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxamide
CID 153969420
Ethyl 1-[1-[(2-fluorophenyl)methyl]-3,4,5-trimethylpyrrole-2-carbonyl]piperidine-4-carboxylate
CID 8076079
Ethyl 1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate
CID 8080246
Ethyl 1-[1-[(4-fluorophenyl)methyl]-3,4,5-trimethylpyrrole-2-carbonyl]piperidine-4-carboxylate
CID 8080413
Ethyl 1-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate
CID 8080495
Ethyl 1-[4-ethyl-1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate
CID 8081518
Ethyl 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate
CID 42789558
Ethyl 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate
CID 42792383
1-(1,5-Dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709786
1-(6-Fluoropyridine-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982584

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate (CID 99841061) is ethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate is CCOC(=O)[C@@]1(C(C)C)CCN(C(=O)c2ccc(C)n2C)C1.
What is the InChIKey of ethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate?
The InChIKey is HXKUXZLVJSADPZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-6-22-16(21)17(12(2)3)9-10-19(11-17)15(20)14-8-7-13(4)18(14)5/h7-8,12H,6,9-11H2,1-5H3/t17-/m0/s1.
What are the key properties of ethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate?
ethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 99841061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).