tert-butyl N-(3-formylcyclobutyl)carbamate;tert-butyl N-(3-formylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane

C26H46N2O8 — CID 158136016

IUPACtert-butyl N-(3-formylcyclobutyl)carbamate;tert-butyl N-(3-formylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1CC(C=O)C1.CC(C)(C)OC(=O)NC1CC(C=O)C1
InChIInChI=1S/C15H25NO5.C10H17NO3.CH4/c1-14(2,3)20-12(18)16(11-7-10(8-11)9-17)13(19)21-15(4,5)6;1-10(2,3)14-9(13)11-8-4-7(5-8)6-12;/h9-11H,7-8H2,1-6H3;6-8H,4-5H2,1-3H3,(H,11,13);1H4
InChIKeyFTIZCZOYTZNNLM-UHFFFAOYSA-N
MW514.66 g/mol
LogP5.26
Rot. Bonds4

About tert-butyl N-(3-formylcyclobutyl)carbamate;tert-butyl N-(3-formylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane

tert-butyl N-(3-formylcyclobutyl)carbamate;tert-butyl N-(3-formylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane (PubChem CID 158136016) has the molecular formula C26H46N2O8 and a molecular weight of 514.66 g/mol. Its IUPAC name is tert-butyl N-(3-formylcyclobutyl)carbamate;tert-butyl N-(3-formylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane.

Molecular Properties

Compound Nametert-butyl N-(3-formylcyclobutyl)carbamate;tert-butyl N-(3-formylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane
PubChem CID158136016
Molecular FormulaC26H46N2O8
Molecular Weight514.66 g/mol
Exact Mass514.33
IUPAC Nametert-butyl N-(3-formylcyclobutyl)carbamate;tert-butyl N-(3-formylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1CC(C=O)C1.CC(C)(C)OC(=O)NC1CC(C=O)C1
InChIInChI=1S/C15H25NO5.C10H17NO3.CH4/c1-14(2,3)20-12(18)16(11-7-10(8-11)9-17)13(19)21-15(4,5)6;1-10(2,3)14-9(13)11-8-4-7(5-8)6-12;/h9-11H,7-8H2,1-6H3;6-8H,4-5H2,1-3H3,(H,11,13);1H4
InChIKeyFTIZCZOYTZNNLM-UHFFFAOYSA-N
XLogP5.26
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3-formylcyclobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 155287867
tert-butyl N-(3-sulfanylcyclobutyl)carbamate
CID 134473449
tert-butyl N-[3-(tert-butylamino)cyclobutyl]carbamate
CID 134462413
tert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 167079450
tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate
CID 15768172
tert-butyl N-[2-[(3-formylcyclopentyl)amino]-2-oxoethyl]carbamate
CID 141436704
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 98043496
tert-butyl N-(3-ethyl-4-methylcyclopentyl)carbamate;formic acid
CID 174621376
tert-butyl N-(3,5-dioxocyclohexyl)carbamate
CID 84691194
tert-butyl N-[(1R,3S,4S)-3-formyl-4-tri(propan-2-yl)silyloxycyclopentyl]carbamate
CID 140753713
tert-butyl N-[3-(aminomethyl)cyclobutyl]carbamate;hydrochloride
CID 126812095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-formylcyclobutyl)carbamate;tert-butyl N-(3-formylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane?
The IUPAC name of tert-butyl N-(3-formylcyclobutyl)carbamate;tert-butyl N-(3-formylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane (CID 158136016) is tert-butyl N-(3-formylcyclobutyl)carbamate;tert-butyl N-(3-formylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane.
What is the SMILES notation for tert-butyl N-(3-formylcyclobutyl)carbamate;tert-butyl N-(3-formylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane?
The canonical SMILES for tert-butyl N-(3-formylcyclobutyl)carbamate;tert-butyl N-(3-formylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane is C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1CC(C=O)C1.CC(C)(C)OC(=O)NC1CC(C=O)C1.
What is the InChIKey of tert-butyl N-(3-formylcyclobutyl)carbamate;tert-butyl N-(3-formylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane?
The InChIKey is FTIZCZOYTZNNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5.C10H17NO3.CH4/c1-14(2,3)20-12(18)16(11-7-10(8-11)9-17)13(19)21-15(4,5)6;1-10(2,3)14-9(13)11-8-4-7(5-8)6-12;/h9-11H,7-8H2,1-6H3;6-8H,4-5H2,1-3H3,(H,11,13);1H4.
What are the key properties of tert-butyl N-(3-formylcyclobutyl)carbamate;tert-butyl N-(3-formylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane?
tert-butyl N-(3-formylcyclobutyl)carbamate;tert-butyl N-(3-formylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane has a molecular weight of 514.66 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-formylcyclobutyl)carbamate;tert-butyl N-(3-formylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane is sourced from PubChem (CID 158136016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).