2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone

C18H26N2O2 — CID 97485867

IUPAC2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone
SMILESO=C(CO[C@H]1CCNC[C@@H]1Cc1ccccc1)N1CCCC1
InChIInChI=1S/C18H26N2O2/c21-18(20-10-4-5-11-20)14-22-17-8-9-19-13-16(17)12-15-6-2-1-3-7-15/h1-3,6-7,16-17,19H,4-5,8-14H2/t16-,17-/m0/s1
InChIKeyDUJFQRUXTBONNP-IRXDYDNUSA-N
MW302.42 g/mol
LogP1.85
Rot. Bonds5

About 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone

2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone (PubChem CID 97485867) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone
PubChem CID97485867
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone
SMILESO=C(CO[C@H]1CCNC[C@@H]1Cc1ccccc1)N1CCCC1
InChIInChI=1S/C18H26N2O2/c21-18(20-10-4-5-11-20)14-22-17-8-9-19-13-16(17)12-15-6-2-1-3-7-15/h1-3,6-7,16-17,19H,4-5,8-14H2/t16-,17-/m0/s1
InChIKeyDUJFQRUXTBONNP-IRXDYDNUSA-N
XLogP1.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-pyrrolidin-1-yl-2-pyrrolidin-3-yloxyethanone
CID 62327566
(3S,4R)-3-benzyl-4-(oxan-4-ylmethoxy)piperidine
CID 97482240
2-[[(3R,4S)-3-benzylpiperidin-4-yl]oxymethyl]pyridine
CID 125192101
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
CID 124812608
1-(azepan-1-yl)-2-(azetidin-3-yloxy)ethanone;hydrochloride
CID 119669536
(3R,4S)-4-benzylpiperidin-3-ol;hydrochloride
CID 171688498
[(2R,3R)-3-benzyl-2-methylpyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 125134096
1-(2-phenylacetyl)-N-pyrrolidin-3-ylpiperidine-3-carboxamide
CID 119454204
N-(2-benzylcyclopentyl)pyrrolidine-3-carboxamide
CID 119794025
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone (CID 97485867) is 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone is O=C(CO[C@H]1CCNC[C@@H]1Cc1ccccc1)N1CCCC1.
What is the InChIKey of 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone?
The InChIKey is DUJFQRUXTBONNP-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H26N2O2/c21-18(20-10-4-5-11-20)14-22-17-8-9-19-13-16(17)12-15-6-2-1-3-7-15/h1-3,6-7,16-17,19H,4-5,8-14H2/t16-,17-/m0/s1.
What are the key properties of 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone?
2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone has a molecular weight of 302.42 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 97485867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).