benzyl 2-methyl-3-[(2S,4S)-4-(2-methylpropoxy)-1-propan-2-ylpyrrolidin-2-yl]-3-oxopropanoate

C22H33NO4 — CID 134582597

IUPACbenzyl 2-methyl-3-[(2S,4S)-4-(2-methylpropoxy)-1-propan-2-ylpyrrolidin-2-yl]-3-oxopropanoate
SMILESCC(C)CO[C@H]1C[C@@H](C(=O)C(C)C(=O)OCc2ccccc2)N(C(C)C)C1
InChIInChI=1S/C22H33NO4/c1-15(2)13-26-19-11-20(23(12-19)16(3)4)21(24)17(5)22(25)27-14-18-9-7-6-8-10-18/h6-10,15-17,19-20H,11-14H2,1-5H3/t17?,19-,20-/m0/s1
InChIKeyPFRHMIIJPKHXTB-MFUMQWNRSA-N
MW375.51 g/mol
LogP3.46
Rot. Bonds9

About benzyl 2-methyl-3-[(2S,4S)-4-(2-methylpropoxy)-1-propan-2-ylpyrrolidin-2-yl]-3-oxopropanoate

benzyl 2-methyl-3-[(2S,4S)-4-(2-methylpropoxy)-1-propan-2-ylpyrrolidin-2-yl]-3-oxopropanoate (PubChem CID 134582597) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is benzyl 2-methyl-3-[(2S,4S)-4-(2-methylpropoxy)-1-propan-2-ylpyrrolidin-2-yl]-3-oxopropanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-[(2S,4S)-4-(2-methylpropoxy)-1-propan-2-ylpyrrolidin-2-yl]-3-oxopropanoate
PubChem CID134582597
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Namebenzyl 2-methyl-3-[(2S,4S)-4-(2-methylpropoxy)-1-propan-2-ylpyrrolidin-2-yl]-3-oxopropanoate
SMILESCC(C)CO[C@H]1C[C@@H](C(=O)C(C)C(=O)OCc2ccccc2)N(C(C)C)C1
InChIInChI=1S/C22H33NO4/c1-15(2)13-26-19-11-20(23(12-19)16(3)4)21(24)17(5)22(25)27-14-18-9-7-6-8-10-18/h6-10,15-17,19-20H,11-14H2,1-5H3/t17?,19-,20-/m0/s1
InChIKeyPFRHMIIJPKHXTB-MFUMQWNRSA-N
XLogP3.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 benzyl 2-methyl-3-[(2S,4S)-4-(2-methylpropoxy)-1-propan-2-ylpyrrolidin-2-yl]-3-oxopropanoate?
The IUPAC name of benzyl 2-methyl-3-[(2S,4S)-4-(2-methylpropoxy)-1-propan-2-ylpyrrolidin-2-yl]-3-oxopropanoate (CID 134582597) is benzyl 2-methyl-3-[(2S,4S)-4-(2-methylpropoxy)-1-propan-2-ylpyrrolidin-2-yl]-3-oxopropanoate.
What is the SMILES notation for benzyl 2-methyl-3-[(2S,4S)-4-(2-methylpropoxy)-1-propan-2-ylpyrrolidin-2-yl]-3-oxopropanoate?
The canonical SMILES for benzyl 2-methyl-3-[(2S,4S)-4-(2-methylpropoxy)-1-propan-2-ylpyrrolidin-2-yl]-3-oxopropanoate is CC(C)CO[C@H]1C[C@@H](C(=O)C(C)C(=O)OCc2ccccc2)N(C(C)C)C1.
What is the InChIKey of benzyl 2-methyl-3-[(2S,4S)-4-(2-methylpropoxy)-1-propan-2-ylpyrrolidin-2-yl]-3-oxopropanoate?
The InChIKey is PFRHMIIJPKHXTB-MFUMQWNRSA-N. The full InChI is InChI=1S/C22H33NO4/c1-15(2)13-26-19-11-20(23(12-19)16(3)4)21(24)17(5)22(25)27-14-18-9-7-6-8-10-18/h6-10,15-17,19-20H,11-14H2,1-5H3/t17?,19-,20-/m0/s1.
What are the key properties of benzyl 2-methyl-3-[(2S,4S)-4-(2-methylpropoxy)-1-propan-2-ylpyrrolidin-2-yl]-3-oxopropanoate?
benzyl 2-methyl-3-[(2S,4S)-4-(2-methylpropoxy)-1-propan-2-ylpyrrolidin-2-yl]-3-oxopropanoate has a molecular weight of 375.51 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-[(2S,4S)-4-(2-methylpropoxy)-1-propan-2-ylpyrrolidin-2-yl]-3-oxopropanoate is sourced from PubChem (CID 134582597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).