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

C19H21N3O4 — CID 19387110

IUPACmethyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate
SMILESCOC(=O)NCC1=C(N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C19H21N3O4/c1-19(2)14(11-21-18(24)25-3)17(22-8-4-5-16(22)23)13-9-12(10-20)6-7-15(13)26-19/h6-7,9H,4-5,8,11H2,1-3H3,(H,21,24)
InChIKeyHXULZUVBUVANPY-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.42
Rot. Bonds3

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

methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate (PubChem CID 19387110) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate
PubChem CID19387110
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namemethyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate
SMILESCOC(=O)NCC1=C(N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C19H21N3O4/c1-19(2)14(11-21-18(24)25-3)17(22-8-4-5-16(22)23)13-9-12(10-20)6-7-15(13)26-19/h6-7,9H,4-5,8,11H2,1-3H3,(H,21,24)
InChIKeyHXULZUVBUVANPY-UHFFFAOYSA-N
XLogP2.42
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate?
The IUPAC name of methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate (CID 19387110) is methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate is COC(=O)NCC1=C(N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C.
What is the InChIKey of methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate?
The InChIKey is HXULZUVBUVANPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-19(2)14(11-21-18(24)25-3)17(22-8-4-5-16(22)23)13-9-12(10-20)6-7-15(13)26-19/h6-7,9H,4-5,8,11H2,1-3H3,(H,21,24).
What are the key properties of methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate?
methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate has a molecular weight of 355.39 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate is sourced from PubChem (CID 19387110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).