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

C22H27NO6 — CID 41091411

IUPACethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CCc2c(C)c3ccc(O)c(C)c3oc2=O)C1
InChIInChI=1S/C22H27NO6/c1-4-28-21(26)15-6-5-11-23(12-15)19(25)10-8-17-13(2)16-7-9-18(24)14(3)20(16)29-22(17)27/h7,9,15,24H,4-6,8,10-12H2,1-3H3/t15-/m0/s1
InChIKeyLUERCRURCHWIEZ-HNNXBMFYSA-N
MW401.46 g/mol
LogP2.85
Rot. Bonds5

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

ethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate (PubChem CID 41091411) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate
PubChem CID41091411
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Nameethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CCc2c(C)c3ccc(O)c(C)c3oc2=O)C1
InChIInChI=1S/C22H27NO6/c1-4-28-21(26)15-6-5-11-23(12-15)19(25)10-8-17-13(2)16-7-9-18(24)14(3)20(16)29-22(17)27/h7,9,15,24H,4-6,8,10-12H2,1-3H3/t15-/m0/s1
InChIKeyLUERCRURCHWIEZ-HNNXBMFYSA-N
XLogP2.85
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 6358080
(3R)-1-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylic acid
CID 40854959
ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate
CID 46689733
ethyl 1-[3-(1H-imidazol-5-yl)propanoyl]piperidine-3-carboxylate
CID 110697880
(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
ethyl (3S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014542
ethyl 1-hexanoylpiperidine-3-carboxylate
CID 43409441
ethyl (3S)-1-nonanoylpiperidine-3-carboxylate
CID 81338255
ethyl (3R)-1-[3-(2,3-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014719
ethyl 1-(3-chloropropanoyl)piperidine-3-carboxylate
CID 24700551
ethyl (3R)-1-(4-thiophen-2-ylbutanoyl)piperidine-3-carboxylate
CID 51681583
ethyl 1-(2,4-dimethoxy-3-methylbenzoyl)piperidine-3-carboxylate
CID 110763375

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate (CID 41091411) is ethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CCc2c(C)c3ccc(O)c(C)c3oc2=O)C1.
What is the InChIKey of ethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate?
The InChIKey is LUERCRURCHWIEZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-4-28-21(26)15-6-5-11-23(12-15)19(25)10-8-17-13(2)16-7-9-18(24)14(3)20(16)29-22(17)27/h7,9,15,24H,4-6,8,10-12H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 41091411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).