ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H29N3O7S — CID 40812549

IUPACethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)NC(=O)N[C@H]1CC
InChIInChI=1S/C22H29N3O7S/c1-3-16-19(21(27)31-4-2)17(24-22(28)23-16)14-32-20(26)15-10-6-7-11-18(15)33(29,30)25-12-8-5-9-13-25/h6-7,10-11,16H,3-5,8-9,12-14H2,1-2H3,(H2,23,24,28)/t16-/m0/s1
InChIKeyUDDDGLABXYWCBA-INIZCTEOSA-N
MW479.56 g/mol
LogP1.93
Rot. Bonds8

About ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 40812549) has the molecular formula C22H29N3O7S and a molecular weight of 479.56 g/mol. Its IUPAC name is ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID40812549
Molecular FormulaC22H29N3O7S
Molecular Weight479.56 g/mol
Exact Mass479.17
IUPAC Nameethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)NC(=O)N[C@H]1CC
InChIInChI=1S/C22H29N3O7S/c1-3-16-19(21(27)31-4-2)17(24-22(28)23-16)14-32-20(26)15-10-6-7-11-18(15)33(29,30)25-12-8-5-9-13-25/h6-7,10-11,16H,3-5,8-9,12-14H2,1-2H3,(H2,23,24,28)/t16-/m0/s1
InChIKeyUDDDGLABXYWCBA-INIZCTEOSA-N
XLogP1.93
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42902425
ethyl (4R)-6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31650543
ethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42976212
ethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7602973
1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 122068242
ethyl (4S)-6-[(2,4-dichlorobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7862997
ethyl (4R)-4-ethyl-2-oxo-6-(1H-pyrrole-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8548983
ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42888283
ethyl 4-ethyl-2-oxo-6-[(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42918921
ethyl (4R)-6-[(5-chloro-2-hydroxybenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8604227
ethyl (4S)-4-ethyl-6-(furan-2-carbonyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7814439
ethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7806591

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 40812549) is ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)NC(=O)N[C@H]1CC.
What is the InChIKey of ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UDDDGLABXYWCBA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N3O7S/c1-3-16-19(21(27)31-4-2)17(24-22(28)23-16)14-32-20(26)15-10-6-7-11-18(15)33(29,30)25-12-8-5-9-13-25/h6-7,10-11,16H,3-5,8-9,12-14H2,1-2H3,(H2,23,24,28)/t16-/m0/s1.
What are the key properties of ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 40812549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).