ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate

C24H25ClFN3O6 — CID 11691917

IUPACethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2NC(N)=O)CC1=O
InChIInChI=1S/C24H25ClFN3O6/c1-2-34-22(32)24(12-15-3-6-17(26)7-4-15)9-10-29(13-20(24)30)21(31)14-35-19-8-5-16(25)11-18(19)28-23(27)33/h3-8,11H,2,9-10,12-14H2,1H3,(H3,27,28,33)
InChIKeyXQEHAAXADPYTCI-UHFFFAOYSA-N
MW505.93 g/mol
LogP2.94
Rot. Bonds8

About ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate

ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate (PubChem CID 11691917) has the molecular formula C24H25ClFN3O6 and a molecular weight of 505.93 g/mol. Its IUPAC name is ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate
PubChem CID11691917
Molecular FormulaC24H25ClFN3O6
Molecular Weight505.93 g/mol
Exact Mass505.14
IUPAC Nameethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2NC(N)=O)CC1=O
InChIInChI=1S/C24H25ClFN3O6/c1-2-34-22(32)24(12-15-3-6-17(26)7-4-15)9-10-29(13-20(24)30)21(31)14-35-19-8-5-16(25)11-18(19)28-23(27)33/h3-8,11H,2,9-10,12-14H2,1H3,(H3,27,28,33)
InChIKeyXQEHAAXADPYTCI-UHFFFAOYSA-N
XLogP2.94
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate (CID 11691917) is ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2NC(N)=O)CC1=O.
What is the InChIKey of ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate?
The InChIKey is XQEHAAXADPYTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O6/c1-2-34-22(32)24(12-15-3-6-17(26)7-4-15)9-10-29(13-20(24)30)21(31)14-35-19-8-5-16(25)11-18(19)28-23(27)33/h3-8,11H,2,9-10,12-14H2,1H3,(H3,27,28,33).
What are the key properties of ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate?
ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate has a molecular weight of 505.93 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate is sourced from PubChem (CID 11691917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).