tert-butyl (NE)-N-butylidenecarbamate

C9H17NO2 — CID 71492134

IUPACtert-butyl (NE)-N-butylidenecarbamate
SMILESCCC/C=N/C(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h7H,5-6H2,1-4H3/b10-7+
InChIKeyVEIGTCCQFYFFPE-JXMROGBWSA-N
MW171.24 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl (NE)-N-butylidenecarbamate

tert-butyl (NE)-N-butylidenecarbamate (PubChem CID 71492134) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is tert-butyl (NE)-N-butylidenecarbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-butylidenecarbamate
PubChem CID71492134
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nametert-butyl (NE)-N-butylidenecarbamate
SMILESCCC/C=N/C(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h7H,5-6H2,1-4H3/b10-7+
InChIKeyVEIGTCCQFYFFPE-JXMROGBWSA-N
XLogP2.79
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (NE)-N-(2-methylpropylidene)carbamate
CID 89527756
tert-butyl (NZ)-N-(3-methylbutylidene)carbamate
CID 164674884
tert-butyl (NZ)-N-pentylidenecarbamate
CID 11644043
tert-butyl (NE)-N-pentylidenecarbamate
CID 15976817
tert-butyl (NE)-N-(3-methylbutylidene)carbamate
CID 24827694
tert-butyl (NE)-N-(2,2-dimethylpropylidene)carbamate
CID 46914293
tert-butyl (NZ)-N-ethylidenecarbamate
CID 89976741
t-butyl N-(ethoxyethylidene)carbamate
CID 129653030
t-butyl N-(propoxy-ethylidene)carbamate
CID 129653157
tert-butyl (NE)-N-propylidenecarbamate
CID 133677059
tert-butyl (NE)-N-heptylidenecarbamate
CID 135071465
tert-butyl (NE)-N-hexylidenecarbamate
CID 139260869

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-butylidenecarbamate?
The IUPAC name of tert-butyl (NE)-N-butylidenecarbamate (CID 71492134) is tert-butyl (NE)-N-butylidenecarbamate.
What is the SMILES notation for tert-butyl (NE)-N-butylidenecarbamate?
The canonical SMILES for tert-butyl (NE)-N-butylidenecarbamate is CCC/C=N/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NE)-N-butylidenecarbamate?
The InChIKey is VEIGTCCQFYFFPE-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h7H,5-6H2,1-4H3/b10-7+.
What are the key properties of tert-butyl (NE)-N-butylidenecarbamate?
tert-butyl (NE)-N-butylidenecarbamate has a molecular weight of 171.24 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-butylidenecarbamate is sourced from PubChem (CID 71492134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).