ethyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate

C18H23NO7 — CID 101229982

IUPACethyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C18H23NO7/c1-5-24-18(22)19-10-15(25-11(2)20)17(26-12(3)21)16(19)13-6-8-14(23-4)9-7-13/h6-9,15-17H,5,10H2,1-4H3/t15-,16+,17-/m1/s1
InChIKeyXBBDLOXTJBCGPC-IXDOHACOSA-N
MW365.38 g/mol
LogP2.07
Rot. Bonds5

About ethyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate

ethyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate (PubChem CID 101229982) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is ethyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate
PubChem CID101229982
Molecular FormulaC18H23NO7
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Nameethyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C18H23NO7/c1-5-24-18(22)19-10-15(25-11(2)20)17(26-12(3)21)16(19)13-6-8-14(23-4)9-7-13/h6-9,15-17H,5,10H2,1-4H3/t15-,16+,17-/m1/s1
InChIKeyXBBDLOXTJBCGPC-IXDOHACOSA-N
XLogP2.07
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate (CID 101229982) is ethyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate is CCOC(=O)N1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate?
The InChIKey is XBBDLOXTJBCGPC-IXDOHACOSA-N. The full InChI is InChI=1S/C18H23NO7/c1-5-24-18(22)19-10-15(25-11(2)20)17(26-12(3)21)16(19)13-6-8-14(23-4)9-7-13/h6-9,15-17H,5,10H2,1-4H3/t15-,16+,17-/m1/s1.
What are the key properties of ethyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate?
ethyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate has a molecular weight of 365.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 101229982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).