tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate

C20H37N3O5 — CID 12066439

IUPACtert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]([C@@H](C)C(=O)NCCN1CCOCC1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O5/c1-15(18(24)21-8-10-22-11-13-27-14-12-22)17(26-5)16-7-6-9-23(16)19(25)28-20(2,3)4/h15-17H,6-14H2,1-5H3,(H,21,24)/t15-,16+,17-/m1/s1
InChIKeyQPQHZYYPRLNEBL-IXDOHACOSA-N
MW399.53 g/mol
LogP1.49
Rot. Bonds7

About tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 12066439) has the molecular formula C20H37N3O5 and a molecular weight of 399.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID12066439
Molecular FormulaC20H37N3O5
Molecular Weight399.53 g/mol
Exact Mass399.27
IUPAC Nametert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]([C@@H](C)C(=O)NCCN1CCOCC1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O5/c1-15(18(24)21-8-10-22-11-13-27-14-12-22)17(26-5)16-7-6-9-23(16)19(25)28-20(2,3)4/h15-17H,6-14H2,1-5H3,(H,21,24)/t15-,16+,17-/m1/s1
InChIKeyQPQHZYYPRLNEBL-IXDOHACOSA-N
XLogP1.49
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate (CID 12066439) is tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate is CO[C@H]([C@@H](C)C(=O)NCCN1CCOCC1)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is QPQHZYYPRLNEBL-IXDOHACOSA-N. The full InChI is InChI=1S/C20H37N3O5/c1-15(18(24)21-8-10-22-11-13-27-14-12-22)17(26-5)16-7-6-9-23(16)19(25)28-20(2,3)4/h15-17H,6-14H2,1-5H3,(H,21,24)/t15-,16+,17-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 399.53 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 12066439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).