prop-2-enyl 1-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate

C17H27NO5 — CID 121408911

IUPACprop-2-enyl 1-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate
SMILESC=CCOC(=O)C1(C(N)C(=O)OC(C)(C)C)CCCCCC1=O
InChIInChI=1S/C17H27NO5/c1-5-11-22-15(21)17(10-8-6-7-9-12(17)19)13(18)14(20)23-16(2,3)4/h5,13H,1,6-11,18H2,2-4H3
InChIKeyAIVVMUZUKOGQRR-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.90
Rot. Bonds5

About prop-2-enyl 1-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate

prop-2-enyl 1-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate (PubChem CID 121408911) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is prop-2-enyl 1-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate
PubChem CID121408911
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nameprop-2-enyl 1-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate
SMILESC=CCOC(=O)C1(C(N)C(=O)OC(C)(C)C)CCCCCC1=O
InChIInChI=1S/C17H27NO5/c1-5-11-22-15(21)17(10-8-6-7-9-12(17)19)13(18)14(20)23-16(2,3)4/h5,13H,1,6-11,18H2,2-4H3
InChIKeyAIVVMUZUKOGQRR-UHFFFAOYSA-N
XLogP1.90
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate?
The IUPAC name of prop-2-enyl 1-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate (CID 121408911) is prop-2-enyl 1-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 1-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate?
The canonical SMILES for prop-2-enyl 1-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate is C=CCOC(=O)C1(C(N)C(=O)OC(C)(C)C)CCCCCC1=O.
What is the InChIKey of prop-2-enyl 1-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate?
The InChIKey is AIVVMUZUKOGQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-5-11-22-15(21)17(10-8-6-7-9-12(17)19)13(18)14(20)23-16(2,3)4/h5,13H,1,6-11,18H2,2-4H3.
What are the key properties of prop-2-enyl 1-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate?
prop-2-enyl 1-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 121408911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).