benzyl (2R)-2-[(2R)-2-(4-methoxy-4-oxobutyl)-4-oxo-2,3-dihydropyridin-1-yl]-3-methylbutanoate

C22H29NO5 — CID 135761980

IUPACbenzyl (2R)-2-[(2R)-2-(4-methoxy-4-oxobutyl)-4-oxo-2,3-dihydropyridin-1-yl]-3-methylbutanoate
SMILESCOC(=O)CCC[C@@H]1CC(=O)C=CN1[C@@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C22H29NO5/c1-16(2)21(22(26)28-15-17-8-5-4-6-9-17)23-13-12-19(24)14-18(23)10-7-11-20(25)27-3/h4-6,8-9,12-13,16,18,21H,7,10-11,14-15H2,1-3H3/t18-,21-/m1/s1
InChIKeyHTTLIOVABUKKAP-WIYYLYMNSA-N
MW387.48 g/mol
LogP3.25
Rot. Bonds9

About benzyl (2R)-2-[(2R)-2-(4-methoxy-4-oxobutyl)-4-oxo-2,3-dihydropyridin-1-yl]-3-methylbutanoate

benzyl (2R)-2-[(2R)-2-(4-methoxy-4-oxobutyl)-4-oxo-2,3-dihydropyridin-1-yl]-3-methylbutanoate (PubChem CID 135761980) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is benzyl (2R)-2-[(2R)-2-(4-methoxy-4-oxobutyl)-4-oxo-2,3-dihydropyridin-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(2R)-2-(4-methoxy-4-oxobutyl)-4-oxo-2,3-dihydropyridin-1-yl]-3-methylbutanoate
PubChem CID135761980
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Namebenzyl (2R)-2-[(2R)-2-(4-methoxy-4-oxobutyl)-4-oxo-2,3-dihydropyridin-1-yl]-3-methylbutanoate
SMILESCOC(=O)CCC[C@@H]1CC(=O)C=CN1[C@@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C22H29NO5/c1-16(2)21(22(26)28-15-17-8-5-4-6-9-17)23-13-12-19(24)14-18(23)10-7-11-20(25)27-3/h4-6,8-9,12-13,16,18,21H,7,10-11,14-15H2,1-3H3/t18-,21-/m1/s1
InChIKeyHTTLIOVABUKKAP-WIYYLYMNSA-N
XLogP3.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 6,7-difluoro-10-oxo-3-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,11-diene-11-carboxylate
CID 53669416
1-O-benzyl 2-O-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
CID 71517961
ethyl (2R,4S,5R)-4-acetyl-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenylpyrrolidine-2-carboxylate
CID 101478837
ethyl (2S,4S,5R)-1-(3-ethoxy-3-oxopropyl)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 102364697
1-O-benzyl 2-O-ethyl (2R,3aR,7aR)-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1,2-dicarboxylate
CID 134952030
1-O-benzyl 2-O-methyl (2S,5S)-5-butylpyrrolidine-1,2-dicarboxylate
CID 135011370
benzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate
CID 11325308
1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
CID 11811398
1-O-benzyl 2-O-tert-butyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11348528
Ethyl 2-Benzyloxymethyl-1-[2-(ethoxycarbonyl)ethyl]-5-piperidinecarboxylate
CID 11717794
Ethyl 2-(phenylmethoxymethyl)-1,2,3,4-tetrahydropyridine-5-carboxylate
CID 11747788
Benzyl 1-(2-oxopropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 13326441

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2R)-2-(4-methoxy-4-oxobutyl)-4-oxo-2,3-dihydropyridin-1-yl]-3-methylbutanoate?
The IUPAC name of benzyl (2R)-2-[(2R)-2-(4-methoxy-4-oxobutyl)-4-oxo-2,3-dihydropyridin-1-yl]-3-methylbutanoate (CID 135761980) is benzyl (2R)-2-[(2R)-2-(4-methoxy-4-oxobutyl)-4-oxo-2,3-dihydropyridin-1-yl]-3-methylbutanoate.
What is the SMILES notation for benzyl (2R)-2-[(2R)-2-(4-methoxy-4-oxobutyl)-4-oxo-2,3-dihydropyridin-1-yl]-3-methylbutanoate?
The canonical SMILES for benzyl (2R)-2-[(2R)-2-(4-methoxy-4-oxobutyl)-4-oxo-2,3-dihydropyridin-1-yl]-3-methylbutanoate is COC(=O)CCC[C@@H]1CC(=O)C=CN1[C@@H](C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2R)-2-[(2R)-2-(4-methoxy-4-oxobutyl)-4-oxo-2,3-dihydropyridin-1-yl]-3-methylbutanoate?
The InChIKey is HTTLIOVABUKKAP-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H29NO5/c1-16(2)21(22(26)28-15-17-8-5-4-6-9-17)23-13-12-19(24)14-18(23)10-7-11-20(25)27-3/h4-6,8-9,12-13,16,18,21H,7,10-11,14-15H2,1-3H3/t18-,21-/m1/s1.
What are the key properties of benzyl (2R)-2-[(2R)-2-(4-methoxy-4-oxobutyl)-4-oxo-2,3-dihydropyridin-1-yl]-3-methylbutanoate?
benzyl (2R)-2-[(2R)-2-(4-methoxy-4-oxobutyl)-4-oxo-2,3-dihydropyridin-1-yl]-3-methylbutanoate has a molecular weight of 387.48 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(2R)-2-(4-methoxy-4-oxobutyl)-4-oxo-2,3-dihydropyridin-1-yl]-3-methylbutanoate is sourced from PubChem (CID 135761980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).