propan-2-yl 2-tert-butyliminoacetate

C9H17NO2 — CID 101067356

IUPACpropan-2-yl 2-tert-butyliminoacetate
SMILESCC(C)OC(=O)/C=N/C(C)(C)C
InChIInChI=1S/C9H17NO2/c1-7(2)12-8(11)6-10-9(3,4)5/h6-7H,1-5H3/b10-6+
InChIKeyAUPSSPRNMWPROA-UXBLZVDNSA-N
MW171.24 g/mol
LogP1.81
Rot. Bonds2

About propan-2-yl 2-tert-butyliminoacetate

propan-2-yl 2-tert-butyliminoacetate (PubChem CID 101067356) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is propan-2-yl 2-tert-butyliminoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-tert-butyliminoacetate
PubChem CID101067356
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namepropan-2-yl 2-tert-butyliminoacetate
SMILESCC(C)OC(=O)/C=N/C(C)(C)C
InChIInChI=1S/C9H17NO2/c1-7(2)12-8(11)6-10-9(3,4)5/h6-7H,1-5H3/b10-6+
InChIKeyAUPSSPRNMWPROA-UXBLZVDNSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

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CID 46910875
1-tert-butylimino-3,3-dimethylbutan-2-one
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propan-2-yl 2-[(1R)-1-phenylethyl]iminoacetate
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propan-2-yl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
CID 15419653
propan-2-yl 3,3-difluoroprop-2-enoate
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CID 90185025
propan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate
CID 101400932
propan-2-yl 4-chloro-4-oxobut-2-enoate
CID 71363226
dipropan-2-yl (E)-4-oxopent-2-enedioate
CID 70676166
dipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate
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propan-2-yl 4-oxobut-2-enoate
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ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate
CID 131747476

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-tert-butyliminoacetate?
The IUPAC name of propan-2-yl 2-tert-butyliminoacetate (CID 101067356) is propan-2-yl 2-tert-butyliminoacetate.
What is the SMILES notation for propan-2-yl 2-tert-butyliminoacetate?
The canonical SMILES for propan-2-yl 2-tert-butyliminoacetate is CC(C)OC(=O)/C=N/C(C)(C)C.
What is the InChIKey of propan-2-yl 2-tert-butyliminoacetate?
The InChIKey is AUPSSPRNMWPROA-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(2)12-8(11)6-10-9(3,4)5/h6-7H,1-5H3/b10-6+.
What are the key properties of propan-2-yl 2-tert-butyliminoacetate?
propan-2-yl 2-tert-butyliminoacetate has a molecular weight of 171.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-tert-butyliminoacetate is sourced from PubChem (CID 101067356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).