[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyloxymethyl acetate

C16H25N3O6 — CID 151016030

IUPAC[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyloxymethyl acetate
SMILESCC(=O)OCOC(=O)N[C@@H](COC(C)(C)C)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C16H25N3O6/c1-11(20)23-10-24-15(22)18-13(9-25-16(2,3)4)14(21)19-7-5-6-12(19)8-17/h12-13H,5-7,9-10H2,1-4H3,(H,18,22)/t12-,13-/m0/s1
InChIKeyLXCBLUXIZDKEKG-STQMWFEESA-N
MW355.39 g/mol
LogP0.93
Rot. Bonds6

About [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyloxymethyl acetate

[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyloxymethyl acetate (PubChem CID 151016030) has the molecular formula C16H25N3O6 and a molecular weight of 355.39 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyloxymethyl acetate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyloxymethyl acetate
PubChem CID151016030
Molecular FormulaC16H25N3O6
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyloxymethyl acetate
SMILESCC(=O)OCOC(=O)N[C@@H](COC(C)(C)C)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C16H25N3O6/c1-11(20)23-10-24-15(22)18-13(9-25-16(2,3)4)14(21)19-7-5-6-12(19)8-17/h12-13H,5-7,9-10H2,1-4H3,(H,18,22)/t12-,13-/m0/s1
InChIKeyLXCBLUXIZDKEKG-STQMWFEESA-N
XLogP0.93
TPSA117.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11441664
(3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide
CID 71160017
tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11224415
1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile
CID 58719540
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxobutan-2-yl]carbamate
CID 68688349
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate
CID 91150453
tert-butyl (2S)-1-[3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 138597495
(2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile
CID 11978098
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70932640
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70933394
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate
CID 91806899
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 71000325

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyloxymethyl acetate?
The IUPAC name of [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyloxymethyl acetate (CID 151016030) is [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyloxymethyl acetate.
What is the SMILES notation for [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyloxymethyl acetate?
The canonical SMILES for [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyloxymethyl acetate is CC(=O)OCOC(=O)N[C@@H](COC(C)(C)C)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyloxymethyl acetate?
The InChIKey is LXCBLUXIZDKEKG-STQMWFEESA-N. The full InChI is InChI=1S/C16H25N3O6/c1-11(20)23-10-24-15(22)18-13(9-25-16(2,3)4)14(21)19-7-5-6-12(19)8-17/h12-13H,5-7,9-10H2,1-4H3,(H,18,22)/t12-,13-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyloxymethyl acetate?
[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyloxymethyl acetate has a molecular weight of 355.39 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyloxymethyl acetate is sourced from PubChem (CID 151016030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).