(3S,6R)-1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methylpiperidine-3-carboxamide

C16H19ClN2O3 — CID 95138876

IUPAC(3S,6R)-1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(N)=O)CN1C(=O)[C@@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C16H19ClN2O3/c1-9-2-3-10(15(18)20)8-19(9)16(21)14-7-11-6-12(17)4-5-13(11)22-14/h4-6,9-10,14H,2-3,7-8H2,1H3,(H2,18,20)/t9-,10+,14+/m1/s1
InChIKeyYMWVMSQOZIIIHC-BFVZDQMLSA-N
MW322.79 g/mol
LogP1.76
Rot. Bonds2

About (3S,6R)-1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methylpiperidine-3-carboxamide

(3S,6R)-1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methylpiperidine-3-carboxamide (PubChem CID 95138876) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is (3S,6R)-1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methylpiperidine-3-carboxamide
PubChem CID95138876
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name(3S,6R)-1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(N)=O)CN1C(=O)[C@@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C16H19ClN2O3/c1-9-2-3-10(15(18)20)8-19(9)16(21)14-7-11-6-12(17)4-5-13(11)22-14/h4-6,9-10,14H,2-3,7-8H2,1H3,(H2,18,20)/t9-,10+,14+/m1/s1
InChIKeyYMWVMSQOZIIIHC-BFVZDQMLSA-N
XLogP1.76
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,6R)-1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methylpiperidine-3-carboxamide with MolForge

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Related Compounds

5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carboxamide
CID 66893695
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-methylpiperazin-1-yl)methanone
CID 119580632
(3R,6R)-1-[2-(2,4-dichlorophenyl)acetyl]-6-methylpiperidine-3-carboxamide
CID 95585226
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
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 125135536
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 46637490
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224224
1-[(2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 139393774
1-[5-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperidine-3-carboxamide
CID 55971342

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,6R)-1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methylpiperidine-3-carboxamide (CID 95138876) is (3S,6R)-1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6R)-1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methylpiperidine-3-carboxamide is C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)[C@@H]1Cc2cc(Cl)ccc2O1.
What is the InChIKey of (3S,6R)-1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is YMWVMSQOZIIIHC-BFVZDQMLSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-9-2-3-10(15(18)20)8-19(9)16(21)14-7-11-6-12(17)4-5-13(11)22-14/h4-6,9-10,14H,2-3,7-8H2,1H3,(H2,18,20)/t9-,10+,14+/m1/s1.
What are the key properties of (3S,6R)-1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methylpiperidine-3-carboxamide?
(3S,6R)-1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 322.79 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95138876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).