tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate

C30H32ClNO6 — CID 158362046

IUPACtert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate
SMILESCCOC(=O)[C@H](O)[C@H](CC(=O)c1cc(-c2ccccc2C(=O)OC(C)(C)C)ccn1)Cc1ccccc1Cl
InChIInChI=1S/C30H32ClNO6/c1-5-37-29(36)27(34)21(16-20-10-6-9-13-24(20)31)18-26(33)25-17-19(14-15-32-25)22-11-7-8-12-23(22)28(35)38-30(2,3)4/h6-15,17,21,27,34H,5,16,18H2,1-4H3/t21-,27+/m0/s1
InChIKeyFOMUGKCTXCKJFW-KDYSTLNUSA-N
MW538.04 g/mol
LogP5.71
Rot. Bonds10

About tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate

tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate (PubChem CID 158362046) has the molecular formula C30H32ClNO6 and a molecular weight of 538.04 g/mol. Its IUPAC name is tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate
PubChem CID158362046
Molecular FormulaC30H32ClNO6
Molecular Weight538.04 g/mol
Exact Mass537.19
IUPAC Nametert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate
SMILESCCOC(=O)[C@H](O)[C@H](CC(=O)c1cc(-c2ccccc2C(=O)OC(C)(C)C)ccn1)Cc1ccccc1Cl
InChIInChI=1S/C30H32ClNO6/c1-5-37-29(36)27(34)21(16-20-10-6-9-13-24(20)31)18-26(33)25-17-19(14-15-32-25)22-11-7-8-12-23(22)28(35)38-30(2,3)4/h6-15,17,21,27,34H,5,16,18H2,1-4H3/t21-,27+/m0/s1
InChIKeyFOMUGKCTXCKJFW-KDYSTLNUSA-N
XLogP5.71
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.04
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 3-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]benzoate
CID 68733055
Ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate
CID 87553329
Ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate
CID 91310515
cyclohexyl (2R,3S)-2-hydroxy-5-oxo-2,3-diphenyl-5-pyridin-2-ylpentanoate
CID 134961864
Methyl 4-chloro-3-[2-ethoxycarbonyl-2,3-dihydroxy-4-(pyridin-2-ylmethoxy)butyl]-2-methylbenzoate
CID 57050897
Ethyl 2-[2-chloro-3-[hydroxy-(5-oxocyclohexen-1-yl)methyl]phenyl]pyridine-3-carboxylate
CID 68418225
Tert-butyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate
CID 71074568
2-{2-[(1R,2R)-1-(2-chloro-benzyl)-2-ethoxycarbonyl-2-hydroxy-ethylcarbamoyl]-pyridin-4-yl}-benzoic acid t-butyl ester
CID 71074569
Ethyl 2-[4-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-2-pyridinyl]benzoate
CID 71074574
ethyl 2-[4-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-2-pyridinyl]benzoate
CID 71074575
Ethyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate
CID 71074614
2-{2-[(1R,2R)-1-(2-chloro-benzyl)-2-ethoxycarbonyl-2-hydroxy-ethylcarbamoyl]-pyridin-4-yl}-benzoic acid ethyl ester
CID 71074616

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate?
The IUPAC name of tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate (CID 158362046) is tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate.
What is the SMILES notation for tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate?
The canonical SMILES for tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate is CCOC(=O)[C@H](O)[C@H](CC(=O)c1cc(-c2ccccc2C(=O)OC(C)(C)C)ccn1)Cc1ccccc1Cl.
What is the InChIKey of tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate?
The InChIKey is FOMUGKCTXCKJFW-KDYSTLNUSA-N. The full InChI is InChI=1S/C30H32ClNO6/c1-5-37-29(36)27(34)21(16-20-10-6-9-13-24(20)31)18-26(33)25-17-19(14-15-32-25)22-11-7-8-12-23(22)28(35)38-30(2,3)4/h6-15,17,21,27,34H,5,16,18H2,1-4H3/t21-,27+/m0/s1.
What are the key properties of tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate?
tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate has a molecular weight of 538.04 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(3S,4R)-3-[(2-chlorophenyl)methyl]-5-ethoxy-4-hydroxy-5-oxopentanoyl]-4-pyridinyl]benzoate is sourced from PubChem (CID 158362046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).