ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

C18H32N2O5 — CID 143105469

IUPACethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H32N2O5/c1-8-24-15(22)12-10-9-11-20(12)14(21)13(17(2,3)4)19-16(23)25-18(5,6)7/h12-13H,8-11H2,1-7H3,(H,19,23)/t12?,13-/m1/s1
InChIKeyCQCIKBVSUDGVGJ-ZGTCLIOFSA-N
MW356.46 g/mol
LogP2.48
Rot. Bonds4

About ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (PubChem CID 143105469) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
PubChem CID143105469
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Nameethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H32N2O5/c1-8-24-15(22)12-10-9-11-20(12)14(21)13(17(2,3)4)19-16(23)25-18(5,6)7/h12-13H,8-11H2,1-7H3,(H,19,23)/t12?,13-/m1/s1
InChIKeyCQCIKBVSUDGVGJ-ZGTCLIOFSA-N
XLogP2.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

ethyl (2R)-1-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 10426764
tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
CID 142573065
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167
methyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate
CID 57276493
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
CID 158001079
tert-butyl N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;dichloromethane
CID 158953740
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58263371
ethyl 1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 55006105
(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;ethyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 159539063
ethyl (3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 142118856

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (CID 143105469) is ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The InChIKey is CQCIKBVSUDGVGJ-ZGTCLIOFSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-8-24-15(22)12-10-9-11-20(12)14(21)13(17(2,3)4)19-16(23)25-18(5,6)7/h12-13H,8-11H2,1-7H3,(H,19,23)/t12?,13-/m1/s1.
What are the key properties of ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 356.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 143105469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).