3-amino-3-cyclopropyl-1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one

C17H24N2O2 — CID 86788189

IUPAC3-amino-3-cyclopropyl-1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESNC(CC(=O)N1CCCC1COc1ccccc1)C1CC1
InChIInChI=1S/C17H24N2O2/c18-16(13-8-9-13)11-17(20)19-10-4-5-14(19)12-21-15-6-2-1-3-7-15/h1-3,6-7,13-14,16H,4-5,8-12,18H2
InChIKeyCZVRKPWIQOVWMJ-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.18
Rot. Bonds6

About 3-amino-3-cyclopropyl-1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one

3-amino-3-cyclopropyl-1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 86788189) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-amino-3-cyclopropyl-1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-3-cyclopropyl-1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID86788189
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-amino-3-cyclopropyl-1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESNC(CC(=O)N1CCCC1COc1ccccc1)C1CC1
InChIInChI=1S/C17H24N2O2/c18-16(13-8-9-13)11-17(20)19-10-4-5-14(19)12-21-15-6-2-1-3-7-15/h1-3,6-7,13-14,16H,4-5,8-12,18H2
InChIKeyCZVRKPWIQOVWMJ-UHFFFAOYSA-N
XLogP2.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 142036385
4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid
CID 20738223
[(2R)-oxolan-2-yl]-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]methanone
CID 96534714
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
(3S)-3-amino-3-cyclopropyl-1-[(2R)-2-ethylazepan-1-yl]propan-1-one
CID 99611844
(3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124702264
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107217788
(3R)-3-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124700162
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 80676124
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 81483948
1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 124569777
1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 119632680

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-cyclopropyl-1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-amino-3-cyclopropyl-1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one (CID 86788189) is 3-amino-3-cyclopropyl-1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-3-cyclopropyl-1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-3-cyclopropyl-1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one is NC(CC(=O)N1CCCC1COc1ccccc1)C1CC1.
What is the InChIKey of 3-amino-3-cyclopropyl-1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is CZVRKPWIQOVWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c18-16(13-8-9-13)11-17(20)19-10-4-5-14(19)12-21-15-6-2-1-3-7-15/h1-3,6-7,13-14,16H,4-5,8-12,18H2.
What are the key properties of 3-amino-3-cyclopropyl-1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one?
3-amino-3-cyclopropyl-1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 288.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-cyclopropyl-1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 86788189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).