1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-ethoxyphenyl)ethanone

C17H24N2O2 — CID 72847051

IUPAC1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-ethoxyphenyl)ethanone
SMILESCCOc1ccccc1CC(=O)N1C[C@H](C2CC2)[C@@H](N)C1
InChIInChI=1S/C17H24N2O2/c1-2-21-16-6-4-3-5-13(16)9-17(20)19-10-14(12-7-8-12)15(18)11-19/h3-6,12,14-15H,2,7-11,18H2,1H3/t14-,15+/m1/s1
InChIKeyIMDQOVDTAWKRAY-CABCVRRESA-N
MW288.39 g/mol
LogP1.82
Rot. Bonds5

About 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-ethoxyphenyl)ethanone

1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-ethoxyphenyl)ethanone (PubChem CID 72847051) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-ethoxyphenyl)ethanone
PubChem CID72847051
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-ethoxyphenyl)ethanone
SMILESCCOc1ccccc1CC(=O)N1C[C@H](C2CC2)[C@@H](N)C1
InChIInChI=1S/C17H24N2O2/c1-2-21-16-6-4-3-5-13(16)9-17(20)19-10-14(12-7-8-12)15(18)11-19/h3-6,12,14-15H,2,7-11,18H2,1H3/t14-,15+/m1/s1
InChIKeyIMDQOVDTAWKRAY-CABCVRRESA-N
XLogP1.82
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methoxypropyl)-9H-xanthene-9-carboxamide
CID 1928115
N-(1-methoxypropan-2-yl)-9H-xanthene-9-carboxamide
CID 2905426
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895807
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methoxyphenyl)phenyl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895819
(6S,9R,12R)-12-benzyl-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 56926462
N-cycloheptyl-2-(2-methoxyphenyl)acetamide
CID 690543
N-(3-ethoxypropyl)-9H-xanthene-9-carboxamide
CID 3151963
2-(2-methoxyphenyl)-N-(2-piperidin-1-ylethyl)acetamide
CID 6468478
N-(1-hexylpiperidin-4-yl)xanthene-9-carboxamide
CID 11794863
cis-(1S,2R)-2-(aminomethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-prop-2-enyl-N-propylcyclopropane-1-carboxamide
CID 44449341
cis-(1S,2R)-2-(aminomethyl)-N-but-2-ynyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-propylcyclopropane-1-carboxamide
CID 44449652
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone
CID 147241267

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-ethoxyphenyl)ethanone?
The IUPAC name of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-ethoxyphenyl)ethanone (CID 72847051) is 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-ethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-ethoxyphenyl)ethanone?
The canonical SMILES for 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-ethoxyphenyl)ethanone is CCOc1ccccc1CC(=O)N1C[C@H](C2CC2)[C@@H](N)C1.
What is the InChIKey of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-ethoxyphenyl)ethanone?
The InChIKey is IMDQOVDTAWKRAY-CABCVRRESA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-21-16-6-4-3-5-13(16)9-17(20)19-10-14(12-7-8-12)15(18)11-19/h3-6,12,14-15H,2,7-11,18H2,1H3/t14-,15+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-ethoxyphenyl)ethanone?
1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-ethoxyphenyl)ethanone has a molecular weight of 288.39 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-ethoxyphenyl)ethanone is sourced from PubChem (CID 72847051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).