tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate

C20H33N3O6 — CID 175458562

IUPACtert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate
SMILESCOC(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC(C)(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O6/c1-19(2,3)29-18(27)23-11-20(4,5)10-14(23)16(25)22-13(17(26)28-6)9-12-7-8-21-15(12)24/h12-14H,7-11H2,1-6H3,(H,21,24)(H,22,25)/t12-,13?,14-/m0/s1
InChIKeyGZORZCLOERSAIF-HPNRGHHYSA-N
MW411.50 g/mol
LogP1.21
Rot. Bonds5

About tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate (PubChem CID 175458562) has the molecular formula C20H33N3O6 and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate
PubChem CID175458562
Molecular FormulaC20H33N3O6
Molecular Weight411.50 g/mol
Exact Mass411.24
IUPAC Nametert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate
SMILESCOC(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC(C)(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O6/c1-19(2,3)29-18(27)23-11-20(4,5)10-14(23)16(25)22-13(17(26)28-6)9-12-7-8-21-15(12)24/h12-14H,7-11H2,1-6H3,(H,21,24)(H,22,25)/t12-,13?,14-/m0/s1
InChIKeyGZORZCLOERSAIF-HPNRGHHYSA-N
XLogP1.21
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171088226
tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 162695304
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
(7S)-7-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 166744890
tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate
CID 163659715
tert-butyl (2S,4R)-2-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 164701803
methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175531737
tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171088155
methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458211
tert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate
CID 167425072
tert-butyl N-[[(2S)-4,4-dimethyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate
CID 168917183
tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 166893777

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate (CID 175458562) is tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate is COC(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC(C)(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate?
The InChIKey is GZORZCLOERSAIF-HPNRGHHYSA-N. The full InChI is InChI=1S/C20H33N3O6/c1-19(2,3)29-18(27)23-11-20(4,5)10-14(23)16(25)22-13(17(26)28-6)9-12-7-8-21-15(12)24/h12-14H,7-11H2,1-6H3,(H,21,24)(H,22,25)/t12-,13?,14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175458562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).