methyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate

C20H21F5N2O4 — CID 19387169

IUPACmethyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate
SMILESCOC(=O)NCC1=C(N2CCCC2=O)c2cc(C(F)(F)C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C20H21F5N2O4/c1-18(2)13(10-26-17(29)30-3)16(27-8-4-5-15(27)28)12-9-11(6-7-14(12)31-18)19(21,22)20(23,24)25/h6-7,9H,4-5,8,10H2,1-3H3,(H,26,29)
InChIKeyXZTVISLZMCSBPX-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.20
Rot. Bonds4

About methyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate

methyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate (PubChem CID 19387169) has the molecular formula C20H21F5N2O4 and a molecular weight of 448.39 g/mol. Its IUPAC name is methyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate
PubChem CID19387169
Molecular FormulaC20H21F5N2O4
Molecular Weight448.39 g/mol
Exact Mass448.14
IUPAC Namemethyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate
SMILESCOC(=O)NCC1=C(N2CCCC2=O)c2cc(C(F)(F)C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C20H21F5N2O4/c1-18(2)13(10-26-17(29)30-3)16(27-8-4-5-15(27)28)12-9-11(6-7-14(12)31-18)19(21,22)20(23,24)25/h6-7,9H,4-5,8,10H2,1-3H3,(H,26,29)
InChIKeyXZTVISLZMCSBPX-UHFFFAOYSA-N
XLogP4.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one
CID 19387153
methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate
CID 19387110
N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide
CID 19387048
methyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate
CID 19387224
N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide
CID 19387292
N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 19387070
1-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-3-ethylurea
CID 19387245
3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea
CID 67784361
3-(ethylaminomethyl)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromene-6-carbonitrile
CID 19386906
1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea
CID 19387181
2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one
CID 19387246
2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one
CID 19387014

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate?
The IUPAC name of methyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate (CID 19387169) is methyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate is COC(=O)NCC1=C(N2CCCC2=O)c2cc(C(F)(F)C(F)(F)F)ccc2OC1(C)C.
What is the InChIKey of methyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate?
The InChIKey is XZTVISLZMCSBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N2O4/c1-18(2)13(10-26-17(29)30-3)16(27-8-4-5-15(27)28)12-9-11(6-7-14(12)31-18)19(21,22)20(23,24)25/h6-7,9H,4-5,8,10H2,1-3H3,(H,26,29).
What are the key properties of methyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate?
methyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate has a molecular weight of 448.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate is sourced from PubChem (CID 19387169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).