(1-amino-1-oxoheptan-2-yl) prop-2-enoate

C10H17NO3 — CID 150774699

IUPAC(1-amino-1-oxoheptan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(CCCCC)C(N)=O
InChIInChI=1S/C10H17NO3/c1-3-5-6-7-8(10(11)13)14-9(12)4-2/h4,8H,2-3,5-7H2,1H3,(H2,11,13)
InChIKeyKAPPBUWJCXHPII-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.15
Rot. Bonds7

About (1-amino-1-oxoheptan-2-yl) prop-2-enoate

(1-amino-1-oxoheptan-2-yl) prop-2-enoate (PubChem CID 150774699) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (1-amino-1-oxoheptan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(1-amino-1-oxoheptan-2-yl) prop-2-enoate
PubChem CID150774699
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(1-amino-1-oxoheptan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(CCCCC)C(N)=O
InChIInChI=1S/C10H17NO3/c1-3-5-6-7-8(10(11)13)14-9(12)4-2/h4,8H,2-3,5-7H2,1H3,(H2,11,13)
InChIKeyKAPPBUWJCXHPII-UHFFFAOYSA-N
XLogP1.15
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate
CID 87246214
2-Prop-2-enoxydecanamide
CID 88244979
(7-Amino-7-oxoheptan-2-yl) prop-2-enoate
CID 88256733
(1-Amino-1-oxopentan-2-yl) prop-2-enoate
CID 88786608
(1-Amino-1-oxooctan-2-yl) prop-2-enoate
CID 141201147
(7-Amino-7-oxoheptyl) prop-2-enoate
CID 145506820
(1-Amino-1-oxohexan-2-yl) prop-2-enoate
CID 151029607

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxoheptan-2-yl) prop-2-enoate?
The IUPAC name of (1-amino-1-oxoheptan-2-yl) prop-2-enoate (CID 150774699) is (1-amino-1-oxoheptan-2-yl) prop-2-enoate.
What is the SMILES notation for (1-amino-1-oxoheptan-2-yl) prop-2-enoate?
The canonical SMILES for (1-amino-1-oxoheptan-2-yl) prop-2-enoate is C=CC(=O)OC(CCCCC)C(N)=O.
What is the InChIKey of (1-amino-1-oxoheptan-2-yl) prop-2-enoate?
The InChIKey is KAPPBUWJCXHPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-5-6-7-8(10(11)13)14-9(12)4-2/h4,8H,2-3,5-7H2,1H3,(H2,11,13).
What are the key properties of (1-amino-1-oxoheptan-2-yl) prop-2-enoate?
(1-amino-1-oxoheptan-2-yl) prop-2-enoate has a molecular weight of 199.25 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxoheptan-2-yl) prop-2-enoate is sourced from PubChem (CID 150774699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).