3-methylbutyl 2-(prop-2-enoylamino)acetate

C10H17NO3 — CID 88903472

IUPAC3-methylbutyl 2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NCC(=O)OCCC(C)C
InChIInChI=1S/C10H17NO3/c1-4-9(12)11-7-10(13)14-6-5-8(2)3/h4,8H,1,5-7H2,2-3H3,(H,11,12)
InChIKeyPKIQRNRQUFQMEC-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.88
Rot. Bonds6

About 3-methylbutyl 2-(prop-2-enoylamino)acetate

3-methylbutyl 2-(prop-2-enoylamino)acetate (PubChem CID 88903472) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-methylbutyl 2-(prop-2-enoylamino)acetate.

Molecular Properties

Compound Name3-methylbutyl 2-(prop-2-enoylamino)acetate
PubChem CID88903472
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name3-methylbutyl 2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NCC(=O)OCCC(C)C
InChIInChI=1S/C10H17NO3/c1-4-9(12)11-7-10(13)14-6-5-8(2)3/h4,8H,1,5-7H2,2-3H3,(H,11,12)
InChIKeyPKIQRNRQUFQMEC-UHFFFAOYSA-N
XLogP0.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.88
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

CID 6429410
CID 6429410
CID 21721258
CID 21721258
CID 43616606
CID 43616606
CID 101158530
CID 101158530
CID 6420239
CID 6420239
CID 6420270
CID 6420270
CID 121010917
CID 121010917
CID 4777939
CID 4777939
CID 6211681
CID 6211681
CID 18970995
CID 18970995
CID 19105381
CID 19105381
CID 20264008
CID 20264008

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-(prop-2-enoylamino)acetate?
The IUPAC name of 3-methylbutyl 2-(prop-2-enoylamino)acetate (CID 88903472) is 3-methylbutyl 2-(prop-2-enoylamino)acetate.
What is the SMILES notation for 3-methylbutyl 2-(prop-2-enoylamino)acetate?
The canonical SMILES for 3-methylbutyl 2-(prop-2-enoylamino)acetate is C=CC(=O)NCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 2-(prop-2-enoylamino)acetate?
The InChIKey is PKIQRNRQUFQMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-9(12)11-7-10(13)14-6-5-8(2)3/h4,8H,1,5-7H2,2-3H3,(H,11,12).
What are the key properties of 3-methylbutyl 2-(prop-2-enoylamino)acetate?
3-methylbutyl 2-(prop-2-enoylamino)acetate has a molecular weight of 199.25 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(prop-2-enoylamino)acetate is sourced from PubChem (CID 88903472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).