tert-butyl 1-[10-[1-(2-iminoacetyl)cyclobutyl]decyl]cyclopropane-1-carboxylate

C24H41NO3 — CID 123874947

IUPACtert-butyl 1-[10-[1-(2-iminoacetyl)cyclobutyl]decyl]cyclopropane-1-carboxylate
SMILES[H]/N=C/C(=O)C1(CCCCCCCCCCC2(C(=O)OC(C)(C)C)CC2)CCC1
InChIInChI=1S/C24H41NO3/c1-22(2,3)28-21(27)24(17-18-24)14-11-9-7-5-4-6-8-10-13-23(15-12-16-23)20(26)19-25/h19,25H,4-18H2,1-3H3/b25-19+
InChIKeyZMFSNBSAOQQRTO-NCELDCMTSA-N
MW391.60 g/mol
LogP6.40
Rot. Bonds14

About tert-butyl 1-[10-[1-(2-iminoacetyl)cyclobutyl]decyl]cyclopropane-1-carboxylate

tert-butyl 1-[10-[1-(2-iminoacetyl)cyclobutyl]decyl]cyclopropane-1-carboxylate (PubChem CID 123874947) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is tert-butyl 1-[10-[1-(2-iminoacetyl)cyclobutyl]decyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[10-[1-(2-iminoacetyl)cyclobutyl]decyl]cyclopropane-1-carboxylate
PubChem CID123874947
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Nametert-butyl 1-[10-[1-(2-iminoacetyl)cyclobutyl]decyl]cyclopropane-1-carboxylate
SMILES[H]/N=C/C(=O)C1(CCCCCCCCCCC2(C(=O)OC(C)(C)C)CC2)CCC1
InChIInChI=1S/C24H41NO3/c1-22(2,3)28-21(27)24(17-18-24)14-11-9-7-5-4-6-8-10-13-23(15-12-16-23)20(26)19-25/h19,25H,4-18H2,1-3H3/b25-19+
InChIKeyZMFSNBSAOQQRTO-NCELDCMTSA-N
XLogP6.40
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate
CID 166525029
tert-butyl 1-butylcyclohexane-1-carboxylate
CID 150671065
tert-butyl 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 154791918
tert-butyl 1-[11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-6-nitrosoundecyl]cyclopropane-1-carboxylate
CID 121354058
tert-butyl 1-[6-hydroxy-11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylate;1-[9-(1-carboxycyclopropyl)-5-hydroxynonyl]cyclopropane-1-carboxylic acid;1-[11-(1-carboxycyclopropyl)-6-hydroxyundecyl]cyclopropane-1-carboxylic acid;1-(12-carboxy-6-hydroxy-12-methyltridecyl)cyclopropane-1-carboxylic acid;1-(10-carboxy-5-hydroxy-10-methylundecyl)cyclobutane-1-carboxylic acid;1-(10-carboxy-5-hydroxy-10-methylundecyl)cyclopropane-1-carboxylic acid
CID 158057219
tert-butyl 1-(4-oxo-4-piperidin-1-ylbutyl)cyclohexane-1-carboxylate
CID 137487632
tert-butyl 4-(2-hydroxyethyl)oxane-4-carboxylate;ethane
CID 144998191
tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate
CID 142526772
tert-butyl 3-(1-hydroxycyclobutyl)propanoate
CID 10910542
tert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate
CID 130272215
tert-butyl 2-(1-hydroxycyclobutyl)oxyacetate
CID 137480139
ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate
CID 22954338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[10-[1-(2-iminoacetyl)cyclobutyl]decyl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-[10-[1-(2-iminoacetyl)cyclobutyl]decyl]cyclopropane-1-carboxylate (CID 123874947) is tert-butyl 1-[10-[1-(2-iminoacetyl)cyclobutyl]decyl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[10-[1-(2-iminoacetyl)cyclobutyl]decyl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[10-[1-(2-iminoacetyl)cyclobutyl]decyl]cyclopropane-1-carboxylate is [H]/N=C/C(=O)C1(CCCCCCCCCCC2(C(=O)OC(C)(C)C)CC2)CCC1.
What is the InChIKey of tert-butyl 1-[10-[1-(2-iminoacetyl)cyclobutyl]decyl]cyclopropane-1-carboxylate?
The InChIKey is ZMFSNBSAOQQRTO-NCELDCMTSA-N. The full InChI is InChI=1S/C24H41NO3/c1-22(2,3)28-21(27)24(17-18-24)14-11-9-7-5-4-6-8-10-13-23(15-12-16-23)20(26)19-25/h19,25H,4-18H2,1-3H3/b25-19+.
What are the key properties of tert-butyl 1-[10-[1-(2-iminoacetyl)cyclobutyl]decyl]cyclopropane-1-carboxylate?
tert-butyl 1-[10-[1-(2-iminoacetyl)cyclobutyl]decyl]cyclopropane-1-carboxylate has a molecular weight of 391.60 g/mol, XLogP of 6.40, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[10-[1-(2-iminoacetyl)cyclobutyl]decyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123874947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).