tert-butyl 2-(propylideneamino)acetate

C9H17NO2 — CID 158146823

IUPACtert-butyl 2-(propylideneamino)acetate
SMILESCC/C=N/CC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-5-6-10-7-8(11)12-9(2,3)4/h6H,5,7H2,1-4H3/b10-6+
InChIKeyFUPUFHKRMVBPDN-UXBLZVDNSA-N
MW171.24 g/mol
LogP1.81
Rot. Bonds3

About tert-butyl 2-(propylideneamino)acetate

tert-butyl 2-(propylideneamino)acetate (PubChem CID 158146823) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is tert-butyl 2-(propylideneamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(propylideneamino)acetate
PubChem CID158146823
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nametert-butyl 2-(propylideneamino)acetate
SMILESCC/C=N/CC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-5-6-10-7-8(11)12-9(2,3)4/h6H,5,7H2,1-4H3/b10-6+
InChIKeyFUPUFHKRMVBPDN-UXBLZVDNSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

eth-(E)-ylideneamino-acetic acid tert-butyl ester
CID 58046950
[2,2-Dimethyl-prop-(e)-ylideneamino]-acetic acid tert-butyl ester
CID 59249618
Tert-butyl 2-(2,2-difluoroethylideneamino)acetate
CID 156724230
Ethyl 2-(2,2-dimethylpropylideneamino)acetate
CID 10910014
Tert-butyl 2-(methylideneamino)acetate
CID 15743659
Tert-butyl 2-(ethoxymethylideneamino)acetate
CID 20029015
Ethyl 2-(2-methylpropylideneamino)acetate
CID 20221994
Tert-butyl 2-(propan-2-ylideneamino)acetate
CID 23137660
2-[[3-[(2-Methylpropan-2-yl)oxy]-3-oxopropylidene]amino]acetic acid
CID 57230400
[3,3-Diethyl-pent-(e)-ylideneamino]-acetic acid tert-butyl ester
CID 59249243
[3-Methyl-but-(e)-ylideneamino]-acetic acid tert-butyl ester
CID 59249323
tert-Butyl 2-[(pentan-3-ylidene)amino]acetate
CID 59249456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(propylideneamino)acetate?
The IUPAC name of tert-butyl 2-(propylideneamino)acetate (CID 158146823) is tert-butyl 2-(propylideneamino)acetate.
What is the SMILES notation for tert-butyl 2-(propylideneamino)acetate?
The canonical SMILES for tert-butyl 2-(propylideneamino)acetate is CC/C=N/CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(propylideneamino)acetate?
The InChIKey is FUPUFHKRMVBPDN-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-6-10-7-8(11)12-9(2,3)4/h6H,5,7H2,1-4H3/b10-6+.
What are the key properties of tert-butyl 2-(propylideneamino)acetate?
tert-butyl 2-(propylideneamino)acetate has a molecular weight of 171.24 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(propylideneamino)acetate is sourced from PubChem (CID 158146823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).