(2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid

C20H23NO6 — CID 6358080

IUPAC(2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
SMILESCc1c(CCC(=O)N2CCCC[C@H]2C(=O)O)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C20H23NO6/c1-11-13-6-8-16(22)12(2)18(13)27-20(26)14(11)7-9-17(23)21-10-4-3-5-15(21)19(24)25/h6,8,15,22H,3-5,7,9-10H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyFPKOXWRVOIQMKK-HNNXBMFYSA-N
MW373.41 g/mol
LogP2.51
Rot. Bonds4

About (2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid

(2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid (PubChem CID 6358080) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is (2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
PubChem CID6358080
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name(2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
SMILESCc1c(CCC(=O)N2CCCC[C@H]2C(=O)O)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C20H23NO6/c1-11-13-6-8-16(22)12(2)18(13)27-20(26)14(11)7-9-17(23)21-10-4-3-5-15(21)19(24)25/h6,8,15,22H,3-5,7,9-10H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyFPKOXWRVOIQMKK-HNNXBMFYSA-N
XLogP2.51
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 40653207
ethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate
CID 41091411
1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid
CID 3840295
ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 5417098
1-[3-(5-methylfuran-2-yl)propanoyl]piperidine-2-carboxylic acid
CID 91644859
1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid
CID 4266891
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]pyrrolidine-2-carboxamide
CID 39889964
(2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 99623401
(2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 6351320
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 5417153
(1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162979493
(2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate
CID 11875871

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid (CID 6358080) is (2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid is Cc1c(CCC(=O)N2CCCC[C@H]2C(=O)O)c(=O)oc2c(C)c(O)ccc12.
What is the InChIKey of (2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is FPKOXWRVOIQMKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-11-13-6-8-16(22)12(2)18(13)27-20(26)14(11)7-9-17(23)21-10-4-3-5-15(21)19(24)25/h6,8,15,22H,3-5,7,9-10H2,1-2H3,(H,24,25)/t15-/m0/s1.
What are the key properties of (2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid?
(2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 6358080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).