methyl 4-[2-[2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]phenyl]ethyl-methylamino]benzoate

C23H30N2O4 — CID 70242362

IUPACmethyl 4-[2-[2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]phenyl]ethyl-methylamino]benzoate
SMILESCOCO[C@H]1CCN(c2ccccc2CCN(C)c2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C23H30N2O4/c1-24(20-10-8-19(9-11-20)23(26)28-3)14-12-18-6-4-5-7-22(18)25-15-13-21(16-25)29-17-27-2/h4-11,21H,12-17H2,1-3H3/t21-/m0/s1
InChIKeyOVMNZPWQSZIICI-NRFANRHFSA-N
MW398.50 g/mol
LogP3.35
Rot. Bonds9

About methyl 4-[2-[2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]phenyl]ethyl-methylamino]benzoate

methyl 4-[2-[2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]phenyl]ethyl-methylamino]benzoate (PubChem CID 70242362) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl 4-[2-[2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]phenyl]ethyl-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]phenyl]ethyl-methylamino]benzoate
PubChem CID70242362
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namemethyl 4-[2-[2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]phenyl]ethyl-methylamino]benzoate
SMILESCOCO[C@H]1CCN(c2ccccc2CCN(C)c2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C23H30N2O4/c1-24(20-10-8-19(9-11-20)23(26)28-3)14-12-18-6-4-5-7-22(18)25-15-13-21(16-25)29-17-27-2/h4-11,21H,12-17H2,1-3H3/t21-/m0/s1
InChIKeyOVMNZPWQSZIICI-NRFANRHFSA-N
XLogP3.35
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]phenyl]ethyl-methylamino]benzoate?
The IUPAC name of methyl 4-[2-[2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]phenyl]ethyl-methylamino]benzoate (CID 70242362) is methyl 4-[2-[2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]phenyl]ethyl-methylamino]benzoate.
What is the SMILES notation for methyl 4-[2-[2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]phenyl]ethyl-methylamino]benzoate?
The canonical SMILES for methyl 4-[2-[2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]phenyl]ethyl-methylamino]benzoate is COCO[C@H]1CCN(c2ccccc2CCN(C)c2ccc(C(=O)OC)cc2)C1.
What is the InChIKey of methyl 4-[2-[2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]phenyl]ethyl-methylamino]benzoate?
The InChIKey is OVMNZPWQSZIICI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-24(20-10-8-19(9-11-20)23(26)28-3)14-12-18-6-4-5-7-22(18)25-15-13-21(16-25)29-17-27-2/h4-11,21H,12-17H2,1-3H3/t21-/m0/s1.
What are the key properties of methyl 4-[2-[2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]phenyl]ethyl-methylamino]benzoate?
methyl 4-[2-[2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]phenyl]ethyl-methylamino]benzoate has a molecular weight of 398.50 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]phenyl]ethyl-methylamino]benzoate is sourced from PubChem (CID 70242362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).