[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone

C19H28FN3O — CID 124779272

IUPAC[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
SMILESC[C@H](N)[C@H]1CCCN(C(=O)[C@H]2CCCN2Cc2ccc(F)cc2)C1
InChIInChI=1S/C19H28FN3O/c1-14(21)16-4-2-11-23(13-16)19(24)18-5-3-10-22(18)12-15-6-8-17(20)9-7-15/h6-9,14,16,18H,2-5,10-13,21H2,1H3/t14-,16-,18+/m0/s1
InChIKeyQDKNVCILPVNTFB-QILLFSRXSA-N
MW333.45 g/mol
LogP2.38
Rot. Bonds4

About [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone

[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone (PubChem CID 124779272) has the molecular formula C19H28FN3O and a molecular weight of 333.45 g/mol. Its IUPAC name is [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
PubChem CID124779272
Molecular FormulaC19H28FN3O
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC Name[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
SMILESC[C@H](N)[C@H]1CCCN(C(=O)[C@H]2CCCN2Cc2ccc(F)cc2)C1
InChIInChI=1S/C19H28FN3O/c1-14(21)16-4-2-11-23(13-16)19(24)18-5-3-10-22(18)12-15-6-8-17(20)9-7-15/h6-9,14,16,18H,2-5,10-13,21H2,1H3/t14-,16-,18+/m0/s1
InChIKeyQDKNVCILPVNTFB-QILLFSRXSA-N
XLogP2.38
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
CID 119518177
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
CID 119636461
(3R)-1-[(2R)-1-[(4-fluorophenyl)methyl]piperidine-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 124778435
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylpiperidin-2-yl)methanone
CID 119519896
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517338
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride
CID 119519895
[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612785
[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-morpholin-4-ylmethanone
CID 95176295
(1-benzylpyrrolidin-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493710
1-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 47377078
(1-benzylpiperidin-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022869
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 77015524

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone?
The IUPAC name of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone (CID 124779272) is [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone?
The canonical SMILES for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone is C[C@H](N)[C@H]1CCCN(C(=O)[C@H]2CCCN2Cc2ccc(F)cc2)C1.
What is the InChIKey of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone?
The InChIKey is QDKNVCILPVNTFB-QILLFSRXSA-N. The full InChI is InChI=1S/C19H28FN3O/c1-14(21)16-4-2-11-23(13-16)19(24)18-5-3-10-22(18)12-15-6-8-17(20)9-7-15/h6-9,14,16,18H,2-5,10-13,21H2,1H3/t14-,16-,18+/m0/s1.
What are the key properties of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone?
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone has a molecular weight of 333.45 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 124779272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).