(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-hydroxypiperidine-3-carboxamide

C15H19ClN2O4 — CID 100647776

IUPAC(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-hydroxypiperidine-3-carboxamide
SMILESNC(=O)[C@]1(O)CCCN(Cc2cc(Cl)c3c(c2)OCCO3)C1
InChIInChI=1S/C15H19ClN2O4/c16-11-6-10(7-12-13(11)22-5-4-21-12)8-18-3-1-2-15(20,9-18)14(17)19/h6-7,20H,1-5,8-9H2,(H2,17,19)/t15-/m0/s1
InChIKeyWVGXCHRHEFEQLH-HNNXBMFYSA-N
MW326.78 g/mol
LogP0.92
Rot. Bonds3

About (3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-hydroxypiperidine-3-carboxamide

(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-hydroxypiperidine-3-carboxamide (PubChem CID 100647776) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is (3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-hydroxypiperidine-3-carboxamide
PubChem CID100647776
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Name(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-hydroxypiperidine-3-carboxamide
SMILESNC(=O)[C@]1(O)CCCN(Cc2cc(Cl)c3c(c2)OCCO3)C1
InChIInChI=1S/C15H19ClN2O4/c16-11-6-10(7-12-13(11)22-5-4-21-12)8-18-3-1-2-15(20,9-18)14(17)19/h6-7,20H,1-5,8-9H2,(H2,17,19)/t15-/m0/s1
InChIKeyWVGXCHRHEFEQLH-HNNXBMFYSA-N
XLogP0.92
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-hydroxypiperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129483740
2-[[(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
CID 129323526
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 112829415
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid
CID 43440847
1-[(4-cyanophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128964591
1-[(2-chloro-5-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128964608
(3S)-3-hydroxy-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 129484487
1-[(4-bromo-2-chlorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128964607
2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid
CID 129489197
(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129484115
(3S)-1-[(5-chloro-2-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129484116
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31949082

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-hydroxypiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-hydroxypiperidine-3-carboxamide (CID 100647776) is (3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-hydroxypiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-hydroxypiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-hydroxypiperidine-3-carboxamide is NC(=O)[C@]1(O)CCCN(Cc2cc(Cl)c3c(c2)OCCO3)C1.
What is the InChIKey of (3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-hydroxypiperidine-3-carboxamide?
The InChIKey is WVGXCHRHEFEQLH-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c16-11-6-10(7-12-13(11)22-5-4-21-12)8-18-3-1-2-15(20,9-18)14(17)19/h6-7,20H,1-5,8-9H2,(H2,17,19)/t15-/m0/s1.
What are the key properties of (3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-hydroxypiperidine-3-carboxamide?
(3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-hydroxypiperidine-3-carboxamide has a molecular weight of 326.78 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 100647776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).