tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C22H35NO7 — CID 101369210

IUPACtert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)c1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C22H35NO7/c1-11-13(4)22(18(26)29-20(5,6)7,23-19(27)30-21(8,9)10)14-15(24)16(25)17(14)28-12(2)3/h12-13H,11H2,1-10H3,(H,23,27)
InChIKeySPHURYFBSCFDKV-UHFFFAOYSA-N
MW425.52 g/mol
LogP3.18
Rot. Bonds7

About tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 101369210) has the molecular formula C22H35NO7 and a molecular weight of 425.52 g/mol. Its IUPAC name is tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID101369210
Molecular FormulaC22H35NO7
Molecular Weight425.52 g/mol
Exact Mass425.24
IUPAC Nametert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)c1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C22H35NO7/c1-11-13(4)22(18(26)29-20(5,6)7,23-19(27)30-21(8,9)10)14-15(24)16(25)17(14)28-12(2)3/h12-13H,11H2,1-10H3,(H,23,27)
InChIKeySPHURYFBSCFDKV-UHFFFAOYSA-N
XLogP3.18
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 11620002
tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate
CID 101058333
tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate
CID 123557963
tert-butyl N-[2-(2-methylpentan-3-ylamino)ethyl]carbamate
CID 112688813
tert-butyl 2-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101369199
tert-butyl N-[2-(4-propan-2-yloxyanilino)ethyl]carbamate
CID 115671145
tert-butyl N-[(E,3S)-hex-4-en-3-yl]carbamate
CID 102602622
tert-butyl N-(2-methylpentan-3-ylamino)carbamate
CID 107237291
tert-butyl N-[(Z,3R)-hex-4-en-3-yl]carbamate
CID 45091925
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-(1-bromo-2,3-dimethylbutan-2-yl)carbamate
CID 130802428
tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 101369210) is tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCC(C)C(NC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)c1c(OC(C)C)c(=O)c1=O.
What is the InChIKey of tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is SPHURYFBSCFDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO7/c1-11-13(4)22(18(26)29-20(5,6)7,23-19(27)30-21(8,9)10)14-15(24)16(25)17(14)28-12(2)3/h12-13H,11H2,1-10H3,(H,23,27).
What are the key properties of tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 425.52 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 101369210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).