2-[2-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone

C21H31N3O2 — CID 133121312

IUPAC2-[2-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone
SMILESN[C@@H]1CN(Cc2ccccc2OCC(=O)N2CCCCC2)C[C@H]1C1CC1
InChIInChI=1S/C21H31N3O2/c22-19-14-23(13-18(19)16-8-9-16)12-17-6-2-3-7-20(17)26-15-21(25)24-10-4-1-5-11-24/h2-3,6-7,16,18-19H,1,4-5,8-15,22H2/t18-,19+/m0/s1
InChIKeyNWCNPHUNCLZLIM-RBUKOAKNSA-N
MW357.50 g/mol
LogP2.25
Rot. Bonds6

About 2-[2-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone

2-[2-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone (PubChem CID 133121312) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-[2-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone
PubChem CID133121312
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name2-[2-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone
SMILESN[C@@H]1CN(Cc2ccccc2OCC(=O)N2CCCCC2)C[C@H]1C1CC1
InChIInChI=1S/C21H31N3O2/c22-19-14-23(13-18(19)16-8-9-16)12-17-6-2-3-7-20(17)26-15-21(25)24-10-4-1-5-11-24/h2-3,6-7,16,18-19H,1,4-5,8-15,22H2/t18-,19+/m0/s1
InChIKeyNWCNPHUNCLZLIM-RBUKOAKNSA-N
XLogP2.25
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
CID 137338739
2-[2-(2-aminoethyl)phenoxy]-1-piperidin-1-ylethanone
CID 54931191
(3aR,7aR)-2-[[2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811490
2-(2-benzylphenoxy)-1-pyrrolidin-1-ylethanone
CID 78760780
2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone
CID 114764292
2-(2-amino-3-hydroxyphenoxy)-1-piperidin-1-ylethanone
CID 114764422
2-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-piperidin-1-ylethanone
CID 63090647
(3S)-1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257555
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81125518
2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 111469398
2-(2-ethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 78760389

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[2-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone (CID 133121312) is 2-[2-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[2-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[2-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone is N[C@@H]1CN(Cc2ccccc2OCC(=O)N2CCCCC2)C[C@H]1C1CC1.
What is the InChIKey of 2-[2-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone?
The InChIKey is NWCNPHUNCLZLIM-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H31N3O2/c22-19-14-23(13-18(19)16-8-9-16)12-17-6-2-3-7-20(17)26-15-21(25)24-10-4-1-5-11-24/h2-3,6-7,16,18-19H,1,4-5,8-15,22H2/t18-,19+/m0/s1.
What are the key properties of 2-[2-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone?
2-[2-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone has a molecular weight of 357.50 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 133121312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).