1-O-tert-butyl 2-O-ethyl (2R,3R)-3-[(4-methyloxan-4-yl)methylamino]pyrrolidine-1,2-dicarboxylate

C19H34N2O5 — CID 124850152

IUPAC1-O-tert-butyl 2-O-ethyl (2R,3R)-3-[(4-methyloxan-4-yl)methylamino]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](NCC2(C)CCOCC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O5/c1-6-25-16(22)15-14(20-13-19(5)8-11-24-12-9-19)7-10-21(15)17(23)26-18(2,3)4/h14-15,20H,6-13H2,1-5H3/t14-,15-/m1/s1
InChIKeyQBGIDSRYYXBMJR-HUUCEWRRSA-N
MW370.49 g/mol
LogP2.33
Rot. Bonds5

About 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-[(4-methyloxan-4-yl)methylamino]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2R,3R)-3-[(4-methyloxan-4-yl)methylamino]pyrrolidine-1,2-dicarboxylate (PubChem CID 124850152) has the molecular formula C19H34N2O5 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-[(4-methyloxan-4-yl)methylamino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R,3R)-3-[(4-methyloxan-4-yl)methylamino]pyrrolidine-1,2-dicarboxylate
PubChem CID124850152
Molecular FormulaC19H34N2O5
Molecular Weight370.49 g/mol
Exact Mass370.25
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R,3R)-3-[(4-methyloxan-4-yl)methylamino]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](NCC2(C)CCOCC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O5/c1-6-25-16(22)15-14(20-13-19(5)8-11-24-12-9-19)7-10-21(15)17(23)26-18(2,3)4/h14-15,20H,6-13H2,1-5H3/t14-,15-/m1/s1
InChIKeyQBGIDSRYYXBMJR-HUUCEWRRSA-N
XLogP2.33
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-[(4-methyloxan-4-yl)methylamino]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-[(4-methyloxan-4-yl)methylamino]pyrrolidine-1,2-dicarboxylate (CID 124850152) is 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-[(4-methyloxan-4-yl)methylamino]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-[(4-methyloxan-4-yl)methylamino]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-[(4-methyloxan-4-yl)methylamino]pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@H]1[C@H](NCC2(C)CCOCC2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-[(4-methyloxan-4-yl)methylamino]pyrrolidine-1,2-dicarboxylate?
The InChIKey is QBGIDSRYYXBMJR-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H34N2O5/c1-6-25-16(22)15-14(20-13-19(5)8-11-24-12-9-19)7-10-21(15)17(23)26-18(2,3)4/h14-15,20H,6-13H2,1-5H3/t14-,15-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-[(4-methyloxan-4-yl)methylamino]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R,3R)-3-[(4-methyloxan-4-yl)methylamino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 370.49 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-[(4-methyloxan-4-yl)methylamino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 124850152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).