tert-butyl (2S)-2-[(1S)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

C18H35N3O4 — CID 91116378

IUPACtert-butyl (2S)-2-[(1S)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCO[C@@H](C(C)C(=O)NCCN(C)C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H35N3O4/c1-13(16(22)19-10-12-20(5)6)15(24-7)14-9-8-11-21(14)17(23)25-18(2,3)4/h13-15H,8-12H2,1-7H3,(H,19,22)/t13?,14-,15-/m0/s1
InChIKeyIXYYLOSPXFCWOD-FGRDXJNISA-N
MW357.50 g/mol
LogP1.71
Rot. Bonds7

About tert-butyl (2S)-2-[(1S)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1S)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 91116378) has the molecular formula C18H35N3O4 and a molecular weight of 357.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID91116378
Molecular FormulaC18H35N3O4
Molecular Weight357.50 g/mol
Exact Mass357.26
IUPAC Nametert-butyl (2S)-2-[(1S)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCO[C@@H](C(C)C(=O)NCCN(C)C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H35N3O4/c1-13(16(22)19-10-12-20(5)6)15(24-7)14-9-8-11-21(14)17(23)25-18(2,3)4/h13-15H,8-12H2,1-7H3,(H,19,22)/t13?,14-,15-/m0/s1
InChIKeyIXYYLOSPXFCWOD-FGRDXJNISA-N
XLogP1.71
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 10579445
Fluoro 3-methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate
CID 169183615
N-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide
CID 145135127
3-[4-fluoro-1-(3-methoxy-4,5-dimethylheptanoyl)pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide
CID 145135171
N-(2-fluoroethyl)-3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide
CID 172288767
N-(2-fluoroethyl)-3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide
CID 172288781
N-[2-[[1-[2-[3-(2-fluoroethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(sulfanylamino)butanamide
CID 172288792
tert-butyl (2R)-2-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-5-oxopyrrolidine-1-carboxylate
CID 10915279
tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(2-morpholin-4-ylethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
CID 12066439
N-[5-[2-[4-(diethylamino)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-oxopentan-2-yl]-2-[2-(dimethylamino)propanoylamino]-N-methylpropanamide
CID 20708624
N-[5-[2-[4-(dimethylamino)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-oxopentan-2-yl]-2-[2-(dimethylamino)propanoylamino]-N-methylpropanamide
CID 20708625
3-[1-[4-[[2-[[2-(Dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 53942335

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (CID 91116378) is tert-butyl (2S)-2-[(1S)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is CO[C@@H](C(C)C(=O)NCCN(C)C)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1S)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is IXYYLOSPXFCWOD-FGRDXJNISA-N. The full InChI is InChI=1S/C18H35N3O4/c1-13(16(22)19-10-12-20(5)6)15(24-7)14-9-8-11-21(14)17(23)25-18(2,3)4/h13-15H,8-12H2,1-7H3,(H,19,22)/t13?,14-,15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1S)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 357.50 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S)-3-[2-(dimethylamino)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91116378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).