tert-butyl 2-[(3S)-3-(but-3-enylamino)-7-iodo-2-oxo-3,4-dihydroquinolin-1-yl]acetate

C19H25IN2O3 — CID 167170176

IUPACtert-butyl 2-[(3S)-3-(but-3-enylamino)-7-iodo-2-oxo-3,4-dihydroquinolin-1-yl]acetate
SMILESC=CCCN[C@H]1Cc2ccc(I)cc2N(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H25IN2O3/c1-5-6-9-21-15-10-13-7-8-14(20)11-16(13)22(18(15)24)12-17(23)25-19(2,3)4/h5,7-8,11,15,21H,1,6,9-10,12H2,2-4H3/t15-/m0/s1
InChIKeyFERNLYCVSRUZKZ-HNNXBMFYSA-N
MW456.32 g/mol
LogP3.06
Rot. Bonds6

About tert-butyl 2-[(3S)-3-(but-3-enylamino)-7-iodo-2-oxo-3,4-dihydroquinolin-1-yl]acetate

tert-butyl 2-[(3S)-3-(but-3-enylamino)-7-iodo-2-oxo-3,4-dihydroquinolin-1-yl]acetate (PubChem CID 167170176) has the molecular formula C19H25IN2O3 and a molecular weight of 456.32 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-(but-3-enylamino)-7-iodo-2-oxo-3,4-dihydroquinolin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-3-(but-3-enylamino)-7-iodo-2-oxo-3,4-dihydroquinolin-1-yl]acetate
PubChem CID167170176
Molecular FormulaC19H25IN2O3
Molecular Weight456.32 g/mol
Exact Mass456.09
IUPAC Nametert-butyl 2-[(3S)-3-(but-3-enylamino)-7-iodo-2-oxo-3,4-dihydroquinolin-1-yl]acetate
SMILESC=CCCN[C@H]1Cc2ccc(I)cc2N(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H25IN2O3/c1-5-6-9-21-15-10-13-7-8-14(20)11-16(13)22(18(15)24)12-17(23)25-19(2,3)4/h5,7-8,11,15,21H,1,6,9-10,12H2,2-4H3/t15-/m0/s1
InChIKeyFERNLYCVSRUZKZ-HNNXBMFYSA-N
XLogP3.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-3-(but-3-enylamino)-7-iodo-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-3-(but-3-enylamino)-7-iodo-2-oxo-3,4-dihydroquinolin-1-yl]acetate (CID 167170176) is tert-butyl 2-[(3S)-3-(but-3-enylamino)-7-iodo-2-oxo-3,4-dihydroquinolin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-3-(but-3-enylamino)-7-iodo-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-3-(but-3-enylamino)-7-iodo-2-oxo-3,4-dihydroquinolin-1-yl]acetate is C=CCCN[C@H]1Cc2ccc(I)cc2N(CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[(3S)-3-(but-3-enylamino)-7-iodo-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
The InChIKey is FERNLYCVSRUZKZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25IN2O3/c1-5-6-9-21-15-10-13-7-8-14(20)11-16(13)22(18(15)24)12-17(23)25-19(2,3)4/h5,7-8,11,15,21H,1,6,9-10,12H2,2-4H3/t15-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-3-(but-3-enylamino)-7-iodo-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
tert-butyl 2-[(3S)-3-(but-3-enylamino)-7-iodo-2-oxo-3,4-dihydroquinolin-1-yl]acetate has a molecular weight of 456.32 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-3-(but-3-enylamino)-7-iodo-2-oxo-3,4-dihydroquinolin-1-yl]acetate is sourced from PubChem (CID 167170176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).