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

C16H21ClN2O2 — CID 125135536

IUPAC[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
SMILESC[C@H](N)[C@@H]1CCCN(C(=O)[C@H]2Cc3cc(Cl)ccc3O2)C1
InChIInChI=1S/C16H21ClN2O2/c1-10(18)11-3-2-6-19(9-11)16(20)15-8-12-7-13(17)4-5-14(12)21-15/h4-5,7,10-11,15H,2-3,6,8-9,18H2,1H3/t10-,11+,15+/m0/s1
InChIKeyZBWIBEMOVINKHP-FIXISWKDSA-N
MW308.81 g/mol
LogP2.23
Rot. Bonds2

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

[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone (PubChem CID 125135536) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
PubChem CID125135536
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
SMILESC[C@H](N)[C@@H]1CCCN(C(=O)[C@H]2Cc3cc(Cl)ccc3O2)C1
InChIInChI=1S/C16H21ClN2O2/c1-10(18)11-3-2-6-19(9-11)16(20)15-8-12-7-13(17)4-5-14(12)21-15/h4-5,7,10-11,15H,2-3,6,8-9,18H2,1H3/t10-,11+,15+/m0/s1
InChIKeyZBWIBEMOVINKHP-FIXISWKDSA-N
XLogP2.23
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224224
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 125134281
azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone
CID 41061706
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 125134561
[(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
(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
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994462
[3-(1-aminoethyl)piperidin-1-yl]-[2-(2,4-dichlorophenyl)cyclopropyl]methanone
CID 119593050
[3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119594677

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone?
The IUPAC name of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone (CID 125135536) is [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone?
The canonical SMILES for [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone is C[C@H](N)[C@@H]1CCCN(C(=O)[C@H]2Cc3cc(Cl)ccc3O2)C1.
What is the InChIKey of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone?
The InChIKey is ZBWIBEMOVINKHP-FIXISWKDSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-10(18)11-3-2-6-19(9-11)16(20)15-8-12-7-13(17)4-5-14(12)21-15/h4-5,7,10-11,15H,2-3,6,8-9,18H2,1H3/t10-,11+,15+/m0/s1.
What are the key properties of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone?
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone has a molecular weight of 308.81 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 125135536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).