1-[2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid

C19H21ClN2O5 — CID 119235976

IUPAC1-[2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C19H21ClN2O5/c1-21(10-17(23)22-6-4-12(5-7-22)19(25)26)18(24)14-8-13-9-15(20)2-3-16(13)27-11-14/h2-3,8-9,12H,4-7,10-11H2,1H3,(H,25,26)
InChIKeyPCOJVQAGRYXCFJ-UHFFFAOYSA-N
MW392.84 g/mol
LogP1.90
Rot. Bonds4

About 1-[2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid

1-[2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid (PubChem CID 119235976) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is 1-[2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid
PubChem CID119235976
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Name1-[2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C19H21ClN2O5/c1-21(10-17(23)22-6-4-12(5-7-22)19(25)26)18(24)14-8-13-9-15(20)2-3-16(13)27-11-14/h2-3,8-9,12H,4-7,10-11H2,1H3,(H,25,26)
InChIKeyPCOJVQAGRYXCFJ-UHFFFAOYSA-N
XLogP1.90
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(8-methoxy-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119235627
methyl 2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetate
CID 43408851
2-[(6-chloro-2H-chromene-3-carbonyl)-cyclopropylamino]acetic acid
CID 60827378
2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 119346798
[1-(6-chloro-2H-chromene-3-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 51257683
N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N-methyl-2H-chromene-3-carboxamide
CID 51257741
1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120689295
1-[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236410
1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119235996
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 46641376
1-[2-[furan-2-carbonyl(methyl)amino]acetyl]piperidine-4-carboxylic acid
CID 43354178
1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119236330

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid (CID 119235976) is 1-[2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid is CN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)C1=Cc2cc(Cl)ccc2OC1.
What is the InChIKey of 1-[2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is PCOJVQAGRYXCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-21(10-17(23)22-6-4-12(5-7-22)19(25)26)18(24)14-8-13-9-15(20)2-3-16(13)27-11-14/h2-3,8-9,12H,4-7,10-11H2,1H3,(H,25,26).
What are the key properties of 1-[2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid?
1-[2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 392.84 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119235976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).