4-O-tert-butyl 1-O-quinolin-4-yl butanedioate

C17H19NO4 — CID 175434641

IUPAC4-O-tert-butyl 1-O-quinolin-4-yl butanedioate
SMILESCC(C)(C)OC(=O)CCC(=O)Oc1ccnc2ccccc12
InChIInChI=1S/C17H19NO4/c1-17(2,3)22-16(20)9-8-15(19)21-14-10-11-18-13-7-5-4-6-12(13)14/h4-7,10-11H,8-9H2,1-3H3
InChIKeyNGSCYKXVRSDLCC-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.26
Rot. Bonds4

About 4-O-tert-butyl 1-O-quinolin-4-yl butanedioate

4-O-tert-butyl 1-O-quinolin-4-yl butanedioate (PubChem CID 175434641) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-quinolin-4-yl butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-quinolin-4-yl butanedioate
PubChem CID175434641
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name4-O-tert-butyl 1-O-quinolin-4-yl butanedioate
SMILESCC(C)(C)OC(=O)CCC(=O)Oc1ccnc2ccccc12
InChIInChI=1S/C17H19NO4/c1-17(2,3)22-16(20)9-8-15(19)21-14-10-11-18-13-7-5-4-6-12(13)14/h4-7,10-11H,8-9H2,1-3H3
InChIKeyNGSCYKXVRSDLCC-UHFFFAOYSA-N
XLogP3.26
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

quinolin-4-yl propanoate
CID 174834385
quinolin-4-yl 4-amino-3,3-dimethylbutanoate;hydrochloride
CID 160803103
methyl 2-quinolin-4-yloxyacetate
CID 151479480
quinolin-4-yl prop-2-enoate
CID 59502728
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-4-yloxyphenyl)propanoic acid
CID 67360706
tert-butyl N-[2-(quinolin-4-ylmethylamino)propyl]carbamate
CID 107248566
3-hydroxy-4,4-dimethyl-1-quinolin-4-ylpentan-2-one
CID 103456262
tert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide
CID 159810728
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
tert-butyl 3-(quinoxalin-5-ylmethoxy)propanoate
CID 166003207
methyl 6-(quinolin-4-ylamino)hexanoate
CID 62005474
4-(2-quinolin-4-yloxypropan-2-yl)quinoline
CID 173219055

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-quinolin-4-yl butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-quinolin-4-yl butanedioate (CID 175434641) is 4-O-tert-butyl 1-O-quinolin-4-yl butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-quinolin-4-yl butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-quinolin-4-yl butanedioate is CC(C)(C)OC(=O)CCC(=O)Oc1ccnc2ccccc12.
What is the InChIKey of 4-O-tert-butyl 1-O-quinolin-4-yl butanedioate?
The InChIKey is NGSCYKXVRSDLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(2,3)22-16(20)9-8-15(19)21-14-10-11-18-13-7-5-4-6-12(13)14/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 4-O-tert-butyl 1-O-quinolin-4-yl butanedioate?
4-O-tert-butyl 1-O-quinolin-4-yl butanedioate has a molecular weight of 301.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-quinolin-4-yl butanedioate is sourced from PubChem (CID 175434641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).