[(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C21H29NO6 — CID 158320487

IUPAC[(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(OCC2CC2)C2CC2)c1O
InChIInChI=1S/C21H29NO6/c1-12(10-16(23)18-19(24)17(26-3)8-9-22-18)21(25)28-13(2)20(15-6-7-15)27-11-14-4-5-14/h8-9,12-15,20,24H,4-7,10-11H2,1-3H3/t12-,13+,20?/m1/s1
InChIKeyGOUBBHWILHQDPC-OBIPXCIUSA-N
MW391.46 g/mol
LogP3.14
Rot. Bonds11

About [(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

[(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 158320487) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is [(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
PubChem CID158320487
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name[(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(OCC2CC2)C2CC2)c1O
InChIInChI=1S/C21H29NO6/c1-12(10-16(23)18-19(24)17(26-3)8-9-22-18)21(25)28-13(2)20(15-6-7-15)27-11-14-4-5-14/h8-9,12-15,20,24H,4-7,10-11H2,1-3H3/t12-,13+,20?/m1/s1
InChIKeyGOUBBHWILHQDPC-OBIPXCIUSA-N
XLogP3.14
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 159699667
[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158587666
[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 148746943
[(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147093096
1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158898811
[(1R,2R)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161267229
[(2S,3S)-3-(2,4-dimethylphenyl)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157306977
[(2S,3S)-4-methyl-3-(2-methylphenyl)pentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158422608
[(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 159699608
[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160903425
[(2S,3S)-3-(3,4-difluorophenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162253224
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160757988

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The IUPAC name of [(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 158320487) is [(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for [(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(OCC2CC2)C2CC2)c1O.
What is the InChIKey of [(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The InChIKey is GOUBBHWILHQDPC-OBIPXCIUSA-N. The full InChI is InChI=1S/C21H29NO6/c1-12(10-16(23)18-19(24)17(26-3)8-9-22-18)21(25)28-13(2)20(15-6-7-15)27-11-14-4-5-14/h8-9,12-15,20,24H,4-7,10-11H2,1-3H3/t12-,13+,20?/m1/s1.
What are the key properties of [(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
[(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 391.46 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 158320487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).