ethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate

C14H22N2O6 — CID 175821432

IUPACethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCC(=O)N1C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C14H22N2O6/c1-5-22-13(19)9-6-7-10(17)16(9)12(18)11(8(2)3)15-14(20)21-4/h8-9,11H,5-7H2,1-4H3,(H,15,20)/t9?,11-/m0/s1
InChIKeyVCMYKJTTYDGLSB-UMJHXOGRSA-N
MW314.34 g/mol
LogP0.45
Rot. Bonds5

About ethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate

ethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 175821432) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID175821432
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Nameethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCC(=O)N1C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C14H22N2O6/c1-5-22-13(19)9-6-7-10(17)16(9)12(18)11(8(2)3)15-14(20)21-4/h8-9,11H,5-7H2,1-4H3,(H,15,20)/t9?,11-/m0/s1
InChIKeyVCMYKJTTYDGLSB-UMJHXOGRSA-N
XLogP0.45
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate
CID 45118614
ethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate
CID 11626634
methyl 1-(2-hydroxypropanoyl)-5-oxopyrrolidine-2-carboxylate
CID 91397358
methyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate
CID 101265890
ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-5-oxopyrrolidine-2-carboxylate
CID 11281941
2-ethoxycarbonyl-6-oxopiperidine-1-carboxylic acid
CID 71186618
benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate
CID 101113355
ethyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 140688418
ethyl 1-(2-ethoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate
CID 85231054
methyl N-[(2S)-3-methyl-1-[(2R)-2-(2-methylpropyl)azetidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185514
1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid
CID 66620290
methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate (CID 175821432) is ethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate is CCOC(=O)C1CCC(=O)N1C(=O)[C@@H](NC(=O)OC)C(C)C.
What is the InChIKey of ethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is VCMYKJTTYDGLSB-UMJHXOGRSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-5-22-13(19)9-6-7-10(17)16(9)12(18)11(8(2)3)15-14(20)21-4/h8-9,11H,5-7H2,1-4H3,(H,15,20)/t9?,11-/m0/s1.
What are the key properties of ethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate?
ethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 175821432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).