tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidine-1-carboxylate

C15H28N2O4 — CID 90069424

IUPACtert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCNC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O4/c1-10(13(18)16-5)12(20-6)11-8-7-9-17(11)14(19)21-15(2,3)4/h10-12H,7-9H2,1-6H3,(H,16,18)/t10-,11+,12-/m1/s1
InChIKeyATMDJMFGTYWAOM-GRYCIOLGSA-N
MW300.40 g/mol
LogP1.78
Rot. Bonds4

About tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 90069424) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID90069424
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Nametert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCNC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O4/c1-10(13(18)16-5)12(20-6)11-8-7-9-17(11)14(19)21-15(2,3)4/h10-12H,7-9H2,1-6H3,(H,16,18)/t10-,11+,12-/m1/s1
InChIKeyATMDJMFGTYWAOM-GRYCIOLGSA-N
XLogP1.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidine-1-carboxylate (CID 90069424) is tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidine-1-carboxylate is CNC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is ATMDJMFGTYWAOM-GRYCIOLGSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-10(13(18)16-5)12(20-6)11-8-7-9-17(11)14(19)21-15(2,3)4/h10-12H,7-9H2,1-6H3,(H,16,18)/t10-,11+,12-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90069424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).