tert-butyl N-[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamate

C24H31F2NO4 — CID 176864926

IUPACtert-butyl N-[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamate
SMILESCc1cc([C@@H](C)NC(=O)OC(C)(C)C)c2oc(C3CCC(F)(F)CC3)c(C)c(=O)c2c1
InChIInChI=1S/C24H31F2NO4/c1-13-11-17(15(3)27-22(29)31-23(4,5)6)21-18(12-13)19(28)14(2)20(30-21)16-7-9-24(25,26)10-8-16/h11-12,15-16H,7-10H2,1-6H3,(H,27,29)/t15-/m1/s1
InChIKeyQKSBGQTZTHXMHC-OAHLLOKOSA-N
MW435.51 g/mol
LogP6.29
Rot. Bonds3

About tert-butyl N-[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamate

tert-butyl N-[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamate (PubChem CID 176864926) has the molecular formula C24H31F2NO4 and a molecular weight of 435.51 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamate
PubChem CID176864926
Molecular FormulaC24H31F2NO4
Molecular Weight435.51 g/mol
Exact Mass435.22
IUPAC Nametert-butyl N-[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamate
SMILESCc1cc([C@@H](C)NC(=O)OC(C)(C)C)c2oc(C3CCC(F)(F)CC3)c(C)c(=O)c2c1
InChIInChI=1S/C24H31F2NO4/c1-13-11-17(15(3)27-22(29)31-23(4,5)6)21-18(12-13)19(28)14(2)20(30-21)16-7-9-24(25,26)10-8-16/h11-12,15-16H,7-10H2,1-6H3,(H,27,29)/t15-/m1/s1
InChIKeyQKSBGQTZTHXMHC-OAHLLOKOSA-N
XLogP6.29
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
CID 169268883
methyl 3-[8-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[1]benzofuro[3,2-b]pyridin-4-yl]bicyclo[1.1.1]pentane-1-carboxylate
CID 177366737
tert-butyl N-[1-(2,5-dimethylfuran-3-yl)ethyl]carbamate
CID 63789405
tert-butyl N-[(1R)-1-(8-methyl-4-phenylmethoxy-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]carbamate
CID 177366694
6-chloro-3-[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide
CID 171611184
tert-butyl N-[(1R)-1-[8-methyl-4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethyl]carbamate
CID 177366817
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172
2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876722
tert-butyl N-[1-(4,5-dimethylfuran-2-yl)ethyl]carbamate
CID 130495163
[(1R)-1-[2-(3-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamic acid
CID 174166887
tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate
CID 131744619
1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylcarbamic acid
CID 174204740

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamate (CID 176864926) is tert-butyl N-[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamate is Cc1cc([C@@H](C)NC(=O)OC(C)(C)C)c2oc(C3CCC(F)(F)CC3)c(C)c(=O)c2c1.
What is the InChIKey of tert-butyl N-[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamate?
The InChIKey is QKSBGQTZTHXMHC-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H31F2NO4/c1-13-11-17(15(3)27-22(29)31-23(4,5)6)21-18(12-13)19(28)14(2)20(30-21)16-7-9-24(25,26)10-8-16/h11-12,15-16H,7-10H2,1-6H3,(H,27,29)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamate?
tert-butyl N-[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamate has a molecular weight of 435.51 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[2-(4,4-difluorocyclohexyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]carbamate is sourced from PubChem (CID 176864926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).