dimethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate

C17H28N2O7 — CID 18598656

IUPACdimethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate
SMILESCOC(=O)C(N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C17H28N2O7/c1-10(18-12(15(22)24-5)16(23)25-6)13(20)19-9-7-8-11(19)14(21)26-17(2,3)4/h10-12,18H,7-9H2,1-6H3/t10-,11-/m0/s1
InChIKeyRUSSFSZJXWUVTA-QWRGUYRKSA-N
MW372.42 g/mol
LogP0.01
Rot. Bonds6

About dimethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate

dimethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate (PubChem CID 18598656) has the molecular formula C17H28N2O7 and a molecular weight of 372.42 g/mol. Its IUPAC name is dimethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate
PubChem CID18598656
Molecular FormulaC17H28N2O7
Molecular Weight372.42 g/mol
Exact Mass372.19
IUPAC Namedimethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate
SMILESCOC(=O)C(N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C17H28N2O7/c1-10(18-12(15(22)24-5)16(23)25-6)13(20)19-9-7-8-11(19)14(21)26-17(2,3)4/h10-12,18H,7-9H2,1-6H3/t10-,11-/m0/s1
InChIKeyRUSSFSZJXWUVTA-QWRGUYRKSA-N
XLogP0.01
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-Boc-2-(2-methoxy-2-oxoethylcarbamoyl)pyrrolidine
CID 292449
N-((1,1-Dimethylethoxy)carbonyl)-L-valyl-L-proline methyl ester
CID 11416197
methyl (2S,4S)-4-amino-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 44429269
(S)-Methyl 1-(2-((tert-butoxycarbonyl)amino)acetyl)pyrrolidine-2-carboxylate
CID 53986628
(S)-tert-Butyl 2-((2-methoxy-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate
CID 6993127
tert-butyl (2S)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 15405741
N-[[(t-Butoxy)-carbonyl]-L-alanyl]-L-proline methyl ester
CID 11012022
tert-butyl (2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 11196516
Boc-Ala-Pro-OtBu
CID 11279322
tert-Butyl L-alanyl-L-prolinate
CID 12939800
Boc-Leu-Pro-OMe
CID 14498306
Glycylproline t-butyl ester
CID 54054040

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate?
The IUPAC name of dimethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate (CID 18598656) is dimethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate.
What is the SMILES notation for dimethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate?
The canonical SMILES for dimethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate is COC(=O)C(N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate?
The InChIKey is RUSSFSZJXWUVTA-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H28N2O7/c1-10(18-12(15(22)24-5)16(23)25-6)13(20)19-9-7-8-11(19)14(21)26-17(2,3)4/h10-12,18H,7-9H2,1-6H3/t10-,11-/m0/s1.
What are the key properties of dimethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate?
dimethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate has a molecular weight of 372.42 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate is sourced from PubChem (CID 18598656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).