[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone

C16H21ClN2O2 — CID 125134281

IUPAC[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNC[C@H]1CCCN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)C1
InChIInChI=1S/C16H21ClN2O2/c1-18-9-11-3-2-6-19(10-11)16(20)15-8-12-7-13(17)4-5-14(12)21-15/h4-5,7,11,15,18H,2-3,6,8-10H2,1H3/t11-,15+/m1/s1
InChIKeyDFAYWBMITYTYQI-ABAIWWIYSA-N
MW308.81 g/mol
LogP2.10
Rot. Bonds3

About [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone

[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 125134281) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID125134281
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNC[C@H]1CCCN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)C1
InChIInChI=1S/C16H21ClN2O2/c1-18-9-11-3-2-6-19(10-11)16(20)15-8-12-7-13(17)4-5-14(12)21-15/h4-5,7,11,15,18H,2-3,6,8-10H2,1H3/t11-,15+/m1/s1
InChIKeyDFAYWBMITYTYQI-ABAIWWIYSA-N
XLogP2.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124686928
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224224
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 125134561
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 125135536
N-[[(3S)-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-3-yl]methyl]-2-methylpropanamide
CID 95280258
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 94024497
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-methylpiperazin-1-yl)methanone
CID 119580632
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95313053
(4-chloro-2-hydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204723
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-thiomorpholin-4-ylmethanone
CID 56813512
N-[1-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48734265
(4-chloro-2-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395341

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone (CID 125134281) is [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone is CNC[C@H]1CCCN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)C1.
What is the InChIKey of [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is DFAYWBMITYTYQI-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-18-9-11-3-2-6-19(10-11)16(20)15-8-12-7-13(17)4-5-14(12)21-15/h4-5,7,11,15,18H,2-3,6,8-10H2,1H3/t11-,15+/m1/s1.
What are the key properties of [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone?
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 308.81 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 125134281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).