tert-butyl 3-aminohex-2-enoate

C10H19NO2 — CID 86021174

IUPACtert-butyl 3-aminohex-2-enoate
SMILESCCCC(N)=CC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO2/c1-5-6-8(11)7-9(12)13-10(2,3)4/h7H,5-6,11H2,1-4H3
InChIKeyKWIMTPSNHOJQHS-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.97
Rot. Bonds3

About tert-butyl 3-aminohex-2-enoate

tert-butyl 3-aminohex-2-enoate (PubChem CID 86021174) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is tert-butyl 3-aminohex-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-aminohex-2-enoate
PubChem CID86021174
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Nametert-butyl 3-aminohex-2-enoate
SMILESCCCC(N)=CC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO2/c1-5-6-8(11)7-9(12)13-10(2,3)4/h7H,5-6,11H2,1-4H3
InChIKeyKWIMTPSNHOJQHS-UHFFFAOYSA-N
XLogP1.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-aminohex-2-enoate
CID 10986503
2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 154028323
tert-butyl 4-chloro-3-(chloromethyl)but-2-enoate
CID 18379383
tert-butyl prop-2-enoate;carbamic acid
CID 162149452
tert-butyl 2-butanoylsulfanylacetate
CID 545929
tert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate
CID 10390934
tert-butyl (Z)-3-amino-4-(1-ethoxyethoxy)pent-2-enoate
CID 12936927
(4Z,6Z)-6-methylocta-4,6-dien-4-amine
CID 139365447
(E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894311
tert-butyl octacosanoate
CID 174872722
ethyl (E)-3-hydroxyhex-2-enoate
CID 54707030
tert-butyl pentanoate;hydrazine
CID 174371267

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-aminohex-2-enoate?
The IUPAC name of tert-butyl 3-aminohex-2-enoate (CID 86021174) is tert-butyl 3-aminohex-2-enoate.
What is the SMILES notation for tert-butyl 3-aminohex-2-enoate?
The canonical SMILES for tert-butyl 3-aminohex-2-enoate is CCCC(N)=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-aminohex-2-enoate?
The InChIKey is KWIMTPSNHOJQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-5-6-8(11)7-9(12)13-10(2,3)4/h7H,5-6,11H2,1-4H3.
What are the key properties of tert-butyl 3-aminohex-2-enoate?
tert-butyl 3-aminohex-2-enoate has a molecular weight of 185.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-aminohex-2-enoate is sourced from PubChem (CID 86021174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).