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

C20H37N3O5 — CID 90930741

IUPACtert-butyl (2S)-2-[(1S)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCO[C@@H](C(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-/m0/s1
InChIKeyQPQHZYYPRLNEBL-BSOSBYQFSA-N
MW399.53 g/mol
LogP1.49
Rot. Bonds7

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

tert-butyl (2S)-2-[(1S)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 90930741) has the molecular formula C20H37N3O5 and a molecular weight of 399.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID90930741
Molecular FormulaC20H37N3O5
Molecular Weight399.53 g/mol
Exact Mass399.27
IUPAC Nametert-butyl (2S)-2-[(1S)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCO[C@@H](C(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-/m0/s1
InChIKeyQPQHZYYPRLNEBL-BSOSBYQFSA-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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Related Compounds

tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
CID 12066439
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 54072508
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[1-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]amino]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57172457
ethyl N-[1-[[1-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxobutyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 57669688
(2R)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4R,5S)-3-methoxy-1-[(2R)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(propylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 59064266
tert-butyl (2S)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 59064271
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 59094277
(2S)-N-[(3S,4R)-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-2-methyl-6-oxohexan-3-yl]-N,3-dimethyl-2-(methylamino)butanamide
CID 59380772
3-[(2S)-1-[4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxypentanoyl]pyrrolidin-2-yl]-3-methoxy-N,N,2-trimethylpropanamide
CID 59974257
N-[(2S)-1-[[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 68222547
(2S)-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid
CID 70009879
(2S)-2-[(1R)-3-[3-(dimethylamino)propylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylic acid
CID 70010386

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate (CID 90930741) is tert-butyl (2S)-2-[(1S)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate is CO[C@@H](C(C)C(=O)NCCN1CCOCC1)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1S)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is QPQHZYYPRLNEBL-BSOSBYQFSA-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-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1S)-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-[(1S)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90930741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).