methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate

C20H29NO5 — CID 22246431

IUPACmethyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(c2ccc(OC)c(OCC3CC3)c2)C(C)(C(C)O)C1
InChIInChI=1S/C20H29NO5/c1-13(22)20(2)12-21(19(23)25-4)10-16(20)15-7-8-17(24-3)18(9-15)26-11-14-5-6-14/h7-9,13-14,16,22H,5-6,10-12H2,1-4H3
InChIKeyVBTKBXAMDVOUFP-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.04
Rot. Bonds6

About methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate

methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate (PubChem CID 22246431) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate
PubChem CID22246431
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Namemethyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(c2ccc(OC)c(OCC3CC3)c2)C(C)(C(C)O)C1
InChIInChI=1S/C20H29NO5/c1-13(22)20(2)12-21(19(23)25-4)10-16(20)15-7-8-17(24-3)18(9-15)26-11-14-5-6-14/h7-9,13-14,16,22H,5-6,10-12H2,1-4H3
InChIKeyVBTKBXAMDVOUFP-UHFFFAOYSA-N
XLogP3.04
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate (CID 22246431) is methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate is COC(=O)N1CC(c2ccc(OC)c(OCC3CC3)c2)C(C)(C(C)O)C1.
What is the InChIKey of methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate?
The InChIKey is VBTKBXAMDVOUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-13(22)20(2)12-21(19(23)25-4)10-16(20)15-7-8-17(24-3)18(9-15)26-11-14-5-6-14/h7-9,13-14,16,22H,5-6,10-12H2,1-4H3.
What are the key properties of methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate?
methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate has a molecular weight of 363.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 22246431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).