tert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid

C18H33N3O7 — CID 142587784

IUPACtert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)CCC(=O)O)C1.CC(C)(C)OC(N)=O
InChIInChI=1S/C13H22N2O5.C5H11NO2/c1-13(2,3)20-12(19)14-9-6-7-15(8-9)10(16)4-5-11(17)18;1-5(2,3)8-4(6)7/h9H,4-8H2,1-3H3,(H,14,19)(H,17,18);1-3H3,(H2,6,7)
InChIKeyCCLCDBAGVIUZHS-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.86
Rot. Bonds4

About tert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid

tert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 142587784) has the molecular formula C18H33N3O7 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Nametert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID142587784
Molecular FormulaC18H33N3O7
Molecular Weight403.48 g/mol
Exact Mass403.23
IUPAC Nametert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)CCC(=O)O)C1.CC(C)(C)OC(N)=O
InChIInChI=1S/C13H22N2O5.C5H11NO2/c1-13(2,3)20-12(19)14-9-6-7-15(8-9)10(16)4-5-11(17)18;1-5(2,3)8-4(6)7/h9H,4-8H2,1-3H3,(H,14,19)(H,17,18);1-3H3,(H2,6,7)
InChIKeyCCLCDBAGVIUZHS-UHFFFAOYSA-N
XLogP1.86
TPSA148.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxobutanoic acid
CID 25250198
tert-butyl N-[(3R)-1-(3-chloropropanoyl)pyrrolidin-3-yl]carbamate
CID 170409265
tert-butyl N-[(3S)-1-(4-methoxybutanoyl)pyrrolidin-3-yl]carbamate
CID 171063625
tert-butyl N-[(3R)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]carbamate
CID 70792371
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
tert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 89317609
tert-butyl N-(1-butanoylpiperidin-4-yl)carbamate
CID 52622771
tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate
CID 124703982
tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate
CID 95187739
4-[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoylamino]piperidin-1-yl]-4-oxobutanoic acid
CID 22611840
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
2-chloroethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 70003507

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of tert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 142587784) is tert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for tert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for tert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid is CC(C)(C)OC(=O)NC1CCN(C(=O)CCC(=O)O)C1.CC(C)(C)OC(N)=O.
What is the InChIKey of tert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is CCLCDBAGVIUZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5.C5H11NO2/c1-13(2,3)20-12(19)14-9-6-7-15(8-9)10(16)4-5-11(17)18;1-5(2,3)8-4(6)7/h9H,4-8H2,1-3H3,(H,14,19)(H,17,18);1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid?
tert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 403.48 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 142587784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).