propan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate

C16H23NO3 — CID 83982034

IUPACpropan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCOc1ccc(N2CCC(C(=O)OC(C)C)C2)cc1
InChIInChI=1S/C16H23NO3/c1-4-19-15-7-5-14(6-8-15)17-10-9-13(11-17)16(18)20-12(2)3/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyAEEFGTZCCXAEPL-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.86
Rot. Bonds5

About propan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate

propan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 83982034) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is propan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID83982034
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namepropan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCOc1ccc(N2CCC(C(=O)OC(C)C)C2)cc1
InChIInChI=1S/C16H23NO3/c1-4-19-15-7-5-14(6-8-15)17-10-9-13(11-17)16(18)20-12(2)3/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyAEEFGTZCCXAEPL-UHFFFAOYSA-N
XLogP2.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]ethanone
CID 83982048
(3R)-1-(4-ethoxyphenyl)pyrrolidin-3-ol
CID 95732309
methyl 3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-2-methylpropanoate
CID 83982053
1-(4-ethoxyphenyl)-3-methylpyrrolidine
CID 143805515
2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid
CID 83982051
1-(4-ethoxyphenyl)pyrrolidin-3-amine
CID 43314939
3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83982038
4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]butan-2-amine
CID 83982060
1-(4-ethoxyphenyl)piperidin-3-ol
CID 117012789
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
N-[1-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123377438
1-[1-(4-ethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066703

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of propan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate (CID 83982034) is propan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for propan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for propan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate is CCOc1ccc(N2CCC(C(=O)OC(C)C)C2)cc1.
What is the InChIKey of propan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is AEEFGTZCCXAEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-19-15-7-5-14(6-8-15)17-10-9-13(11-17)16(18)20-12(2)3/h5-8,12-13H,4,9-11H2,1-3H3.
What are the key properties of propan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate?
propan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 83982034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).