1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate

C20H30N2O4 — CID 10713688

IUPAC1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N[C@@H](C)c1ccccc1
InChIInChI=1S/C20H30N2O4/c1-6-25-18(23)16-12-22(19(24)26-20(3,4)5)13-17(16)21-14(2)15-10-8-7-9-11-15/h7-11,14,16-17,21H,6,12-13H2,1-5H3/t14-,16-,17-/m0/s1
InChIKeyMHHDWWBEDLSZNN-XIRDDKMYSA-N
MW362.47 g/mol
LogP3.14
Rot. Bonds5

About 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate (PubChem CID 10713688) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate
PubChem CID10713688
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N[C@@H](C)c1ccccc1
InChIInChI=1S/C20H30N2O4/c1-6-25-18(23)16-12-22(19(24)26-20(3,4)5)13-17(16)21-14(2)15-10-8-7-9-11-15/h7-11,14,16-17,21H,6,12-13H2,1-5H3/t14-,16-,17-/m0/s1
InChIKeyMHHDWWBEDLSZNN-XIRDDKMYSA-N
XLogP3.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate (CID 10713688) is 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N[C@@H](C)c1ccccc1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate?
The InChIKey is MHHDWWBEDLSZNN-XIRDDKMYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-6-25-18(23)16-12-22(19(24)26-20(3,4)5)13-17(16)21-14(2)15-10-8-7-9-11-15/h7-11,14,16-17,21H,6,12-13H2,1-5H3/t14-,16-,17-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[[(1S)-1-phenylethyl]amino]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 10713688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).